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CHEMBRIDGE-ZINC04754976

 MMsINC code: MMs00784546
Type: Neutral
Formula: C20H11ClN2
SMILES:   Clc1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4
InChI:   InChI=1/C20H11ClN2/c21-12-9-10-17-18(11-12)23-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)22-17/h1-11H

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Potential Energy
Epot(MMFF94)=114.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.775 g/mol  logS: -6.98961  SlogP: 5.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.17355e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0998  Sterimol/B3: 3.27789
  Sterimol/B4: 8.88012  Sterimol/L: 14.4331 
 
 Surface and Volume Properties
  Accessible surface: 520.061  Positive charged surface: 225.46  Negative charged surface: 272.458  Volume: 289.25
  Hydrophobic surface: 480.582  Hydrophilic surface: 39.479
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.