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ACDBLOCKS-ZINC04139217

 MMsINC code: MMs00001889
Type: Ionized
Formula: C10H6ClN2O2-
SMILES:   Clc1ccc(cc1)-c1[nH]nc(c1)C(=O)[O-]
InChI:   InChI=1/C10H7ClN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=55.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.623 g/mol  logS: -3.33316  SlogP: 1.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158914  Sterimol/B1: 2.13562  Sterimol/B2: 2.47648  Sterimol/B3: 2.68918
  Sterimol/B4: 5.00186  Sterimol/L: 14.3749 
 
 Surface and Volume Properties
  Accessible surface: 398.398  Positive charged surface: 150.425  Negative charged surface: 247.973  Volume: 184.875
  Hydrophobic surface: 247.684  Hydrophilic surface: 150.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00001888
ACDBLOCKS-ZINC04139217