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PUBCHEM-ZINC06043936

 MMsINC code: MMs03510383
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.399 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: 0.0801844  Sterimol/B1: 2.0232  Sterimol/B2: 3.05072  Sterimol/B3: 3.746
  Sterimol/B4: 6.73169  Sterimol/L: 14.484 
 
 Surface and Volume Properties
  Accessible surface: 452.764  Positive charged surface: 267.498  Negative charged surface: 185.266  Volume: 235
  Hydrophobic surface: 424.15  Hydrophilic surface: 28.614
 
 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.