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PUBCHEM-ZINC05354006

 MMsINC code: MMs03246342
Type: Neutral
Formula: C21H15N3O
SMILES:   O(C(n1nnc2c1cccc2)=C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C21H15N3O/c1-25-21(24-19-13-7-6-12-18(19)22-23-24)20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)20/h2-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.371 g/mol  logS: -6.02513  SlogP: 4.24949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122648  Sterimol/B1: 2.28747  Sterimol/B2: 2.54484  Sterimol/B3: 5.94436
  Sterimol/B4: 9.52889  Sterimol/L: 14.9442 
 
 Surface and Volume Properties
  Accessible surface: 549.938  Positive charged surface: 296.019  Negative charged surface: 242.334  Volume: 316.375
  Hydrophobic surface: 505.123  Hydrophilic surface: 44.815
 
 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.