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CHEMBRIDGE-ZINC04675308

 MMsINC code: MMs00775946
Type: Neutral
Formula: C14H12ClN3O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C/c1ncccc1
InChI:   InChI=1/C14H12ClN3O2/c15-12-6-1-2-7-13(12)20-10-14(19)18-17-9-11-5-3-4-8-16-11/h1-9H,10H2,(H,18,19)/b17-9-

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Potential Energy
Epot(MMFF94)=102.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.722 g/mol  logS: -3.24404  SlogP: 2.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589547  Sterimol/B1: 2.32623  Sterimol/B2: 2.74323  Sterimol/B3: 2.84493
  Sterimol/B4: 6.45918  Sterimol/L: 16.391 
 
 Surface and Volume Properties
  Accessible surface: 521.506  Positive charged surface: 286.453  Negative charged surface: 235.053  Volume: 259.625
  Hydrophobic surface: 421.1  Hydrophilic surface: 100.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.