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PUBCHEM-ZINC05769391

 MMsINC code: MMs03381217
Type: Neutral
Formula: C6H5ClN2O
SMILES:   Clc1ccc(nc1)NC=O
InChI:   InChI=1/C6H5ClN2O/c7-5-1-2-6(8-3-5)9-4-10/h1-4H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.572 g/mol  logS: -1.27066  SlogP: 1.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000474793  Sterimol/B1: 2.097  Sterimol/B2: 2.14219  Sterimol/B3: 2.81348
  Sterimol/B4: 4.84083  Sterimol/L: 11.185 
 
 Surface and Volume Properties
  Accessible surface: 310.055  Positive charged surface: 175.659  Negative charged surface: 134.396  Volume: 132.375
  Hydrophobic surface: 213.798  Hydrophilic surface: 96.257
 
 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.