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NCID-ZINC01606799

 MMsINC code: MMs02258662
Type: Neutral
Formula: C6H5ClN2O
SMILES:   Clc1ccncc1C(=O)N
InChI:   InChI=1/C6H5ClN2O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.572 g/mol  logS: -1.11315  SlogP: 0.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84333e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09904  Sterimol/B3: 4.07756
  Sterimol/B4: 4.24175  Sterimol/L: 9.69149 
 
 Surface and Volume Properties
  Accessible surface: 299.033  Positive charged surface: 175.759  Negative charged surface: 123.274  Volume: 130.5
  Hydrophobic surface: 189.899  Hydrophilic surface: 109.134
 
 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.