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PUBCHEM-ZINC05567694

 MMsINC code: MMs03309011
Type: Neutral
Formula: C8H7ClN2
SMILES:   Clc1cc(ccc1CN)C#N
InChI:   InChI=1/C8H7ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,5,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.611 g/mol  logS: -2.13502  SlogP: 1.93678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053302  Sterimol/B1: 2.58421  Sterimol/B2: 2.74262  Sterimol/B3: 2.81737
  Sterimol/B4: 5.71876  Sterimol/L: 11.6942 
 
 Surface and Volume Properties
  Accessible surface: 344.669  Positive charged surface: 173.379  Negative charged surface: 171.29  Volume: 154.75
  Hydrophobic surface: 198.495  Hydrophilic surface: 146.174
 
 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


MMs03309012
PUBCHEM-ZINC05567694