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CHEMBRIDGE-ZINC00299701

 MMsINC code: MMs00603678
Type: Neutral
Formula: C12H9ClN2O3
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C12H9ClN2O3/c13-9-4-1-3-8(7-9)11(16)14-15-12(17)10-5-2-6-18-10/h1-7H,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=56.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.668 g/mol  logS: -4.06926  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35668e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.93452
  Sterimol/B4: 6.03218  Sterimol/L: 16.0345 
 
 Surface and Volume Properties
  Accessible surface: 472.399  Positive charged surface: 192.998  Negative charged surface: 279.401  Volume: 225.875
  Hydrophobic surface: 363.905  Hydrophilic surface: 108.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.