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PUBCHEM-ZINC06043935

 MMsINC code: MMs03510382
Type: Neutral
Formula: C14H13ClN2
SMILES:   Clc1ccc2CC(Nc2c1C)c1cccnc1
InChI:   InChI=1/C14H13ClN2/c1-9-12(15)5-4-10-7-13(17-14(9)10)11-3-2-6-16-8-11/h2-6,8,13,17H,7H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.725 g/mol  logS: -2.76973  SlogP: 3.84819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803579  Sterimol/B1: 2.01793  Sterimol/B2: 3.03646  Sterimol/B3: 3.75554
  Sterimol/B4: 6.72931  Sterimol/L: 14.4809 
 
 Surface and Volume Properties
  Accessible surface: 450.746  Positive charged surface: 263.619  Negative charged surface: 187.127  Volume: 234.875
  Hydrophobic surface: 422.005  Hydrophilic surface: 28.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.