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PUBCHEM-ZINC06343909

 MMsINC code: MMs03677562
Type: Neutral
Formula: C20H15N3
SMILES:   n1nn(c2c1cccc2)\C(=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H15N3/c1-3-9-16(10-4-1)15-20(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)21-22-23/h1-15H/b20-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.361 g/mol  logS: -5.15784  SlogP: 4.29499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142515  Sterimol/B1: 3.28174  Sterimol/B2: 4.08975  Sterimol/B3: 4.14716
  Sterimol/B4: 7.70799  Sterimol/L: 14.2636 
 
 Surface and Volume Properties
  Accessible surface: 532.872  Positive charged surface: 272.883  Negative charged surface: 259.99  Volume: 297.875
  Hydrophobic surface: 490.483  Hydrophilic surface: 42.389
 
 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.