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ASINEX-ZINC01779752

 MMsINC code: MMs00257193
Type: Tautomer
Formula: C21H18ClN3O4
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1occc1
InChI:   InChI=1/C21H18ClN3O4/c22-15-6-4-14(5-7-15)19(26)17-18(16-3-1-12-29-16)25(21(28)20(17)27)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,18,26H,2,9-10H2/b19-17+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -4.8428  SlogP: 4.0034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105271  Sterimol/B1: 2.43218  Sterimol/B2: 3.50525  Sterimol/B3: 4.70497
  Sterimol/B4: 9.05429  Sterimol/L: 18.5909 
 
 Surface and Volume Properties
  Accessible surface: 665.198  Positive charged surface: 379.275  Negative charged surface: 285.923  Volume: 370.875
  Hydrophobic surface: 525.881  Hydrophilic surface: 139.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00257191
ASINEX-ZINC01779752