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CHEMSTAR-ZINC01393427

 MMsINC code: MMs01078500
Type: Neutral
Formula: C15H11ClN2
SMILES:   Clc1nnc(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C15H11ClN2/c16-15-13-9-5-4-8-12(13)14(17-18-15)10-11-6-2-1-3-7-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=81.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.72 g/mol  logS: -4.99884  SlogP: 3.87397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13451  Sterimol/B1: 2.45695  Sterimol/B2: 3.82458  Sterimol/B3: 4.80855
  Sterimol/B4: 5.54054  Sterimol/L: 11.9924 
 
 Surface and Volume Properties
  Accessible surface: 453.462  Positive charged surface: 196.536  Negative charged surface: 247.253  Volume: 239.625
  Hydrophobic surface: 408.738  Hydrophilic surface: 44.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.