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ASINEX-ZINC01779752

 MMsINC code: MMs00257194
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)=76.8668 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: 0.174031  Sterimol/B1: 2.67734  Sterimol/B2: 5.69699  Sterimol/B3: 5.87824
  Sterimol/B4: 6.94746  Sterimol/L: 16.5315 
 
 Surface and Volume Properties
  Accessible surface: 645.718  Positive charged surface: 360.139  Negative charged surface: 285.579  Volume: 367.5
  Hydrophobic surface: 482.37  Hydrophilic surface: 163.348
 
 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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Parent related molecule:


MMs00257191
ASINEX-ZINC01779752