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PUBCHEM-ZINC00454817

 MMsINC code: MMs02686824
Type: Neutral
Formula: C19H14N4O
SMILES:   O=C(n1nnc2c1cccc2)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H14N4O/c24-19(23-18-14-8-7-13-17(18)20-21-23)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.348 g/mol  logS: -4.82093  SlogP: 4.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636665  Sterimol/B1: 3.17421  Sterimol/B2: 3.48099  Sterimol/B3: 3.76333
  Sterimol/B4: 9.00567  Sterimol/L: 14.9227 
 
 Surface and Volume Properties
  Accessible surface: 530.465  Positive charged surface: 280.844  Negative charged surface: 249.621  Volume: 297.5
  Hydrophobic surface: 479.828  Hydrophilic surface: 50.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.