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ENAMINE-ZINC03339932

 MMsINC code: MMs01382502
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1ccc(cc1)CNc1ncccc1C#N
InChI:   InChI=1/C13H10ClN3/c14-12-5-3-10(4-6-12)9-17-13-11(8-15)2-1-7-16-13/h1-7H,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -3.08758  SlogP: 3.48518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868053  Sterimol/B1: 3.55202  Sterimol/B2: 3.61825  Sterimol/B3: 3.61902
  Sterimol/B4: 5.81875  Sterimol/L: 15.2814 
 
 Surface and Volume Properties
  Accessible surface: 473.651  Positive charged surface: 246.384  Negative charged surface: 227.267  Volume: 229.125
  Hydrophobic surface: 373.713  Hydrophilic surface: 99.938
 
 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


MMs01382503
ENAMINE-ZINC03339932