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CHEMBRIDGE-ZINC04952722

 MMsINC code: MMs00814136
Type: Neutral
Formula: C20H12N2
SMILES:   n1c2c3c(ccc2nc2c1cc1c(c2)cccc1)cccc3
InChI:   InChI=1/C20H12N2/c1-2-7-15-12-19-18(11-14(15)6-1)21-17-10-9-13-5-3-4-8-16(13)20(17)22-19/h1-12H

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Potential Energy
Epot(MMFF94)=106.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.33 g/mol  logS: -6.25532  SlogP: 5.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55913e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10158  Sterimol/B3: 3.4766
  Sterimol/B4: 6.20485  Sterimol/L: 16.3208 
 
 Surface and Volume Properties
  Accessible surface: 504.667  Positive charged surface: 255.388  Negative charged surface: 227.137  Volume: 277
  Hydrophobic surface: 457.959  Hydrophilic surface: 46.708
 
 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.