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ASINEX-ZINC00508122

 MMsINC code: MMs00137604
Type: Neutral
Formula: C10H7ClN2O2
SMILES:   Clc1cc(ccc1)-c1noc(c1)C(=O)N
InChI:   InChI=1/C10H7ClN2O2/c11-7-3-1-2-6(4-7)8-5-9(10(12)14)15-13-8/h1-5H,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.631 g/mol  logS: -3.56574  SlogP: 2.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.47447e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.09807  Sterimol/B3: 2.64076
  Sterimol/B4: 6.01847  Sterimol/L: 13.5811 
 
 Surface and Volume Properties
  Accessible surface: 400.569  Positive charged surface: 173.77  Negative charged surface: 226.798  Volume: 187.625
  Hydrophobic surface: 261.84  Hydrophilic surface: 138.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.