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ASINEX-ZINC00906300

 MMsINC code: MMs00215116
Type: Neutral
Formula: C21H18ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1occc1
InChI:   InChI=1/C21H18ClN3O4/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2/t17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -4.74114  SlogP: 3.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156526  Sterimol/B1: 2.19867  Sterimol/B2: 3.60368  Sterimol/B3: 5.80315
  Sterimol/B4: 11.1496  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 669.545  Positive charged surface: 346.391  Negative charged surface: 323.154  Volume: 369
  Hydrophobic surface: 530.272  Hydrophilic surface: 139.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00215118
ASINEX-ZINC00906300


MMs00215120
ASINEX-ZINC00906300


MMs00215117
ASINEX-ZINC00906300


MMs00215119
ASINEX-ZINC00906300