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ENAMINE-ZINC02657413

 MMsINC code: MMs01279910
Type: Neutral
Formula: C10H9ClN2
SMILES:   ClCc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C10H9ClN2/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.649 g/mol  logS: -2.27763  SlogP: 2.8775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.017748  Sterimol/B1: 2.20086  Sterimol/B2: 3.56222  Sterimol/B3: 3.59047
  Sterimol/B4: 4.0304  Sterimol/L: 12.7897 
 
 Surface and Volume Properties
  Accessible surface: 391.666  Positive charged surface: 191.668  Negative charged surface: 199.998  Volume: 182.5
  Hydrophobic surface: 284.764  Hydrophilic surface: 106.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.