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PUBCHEM-ZINC00928595

 MMsINC code: MMs02743347
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(Nc1ccncc1)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C14H12N4O/c1-10-13(18-9-3-2-4-12(18)16-10)14(19)17-11-5-7-15-8-6-11/h2-9H,1H3,(H,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -1.79388  SlogP: 2.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583988  Sterimol/B1: 2.10933  Sterimol/B2: 2.66852  Sterimol/B3: 3.70468
  Sterimol/B4: 7.86358  Sterimol/L: 14.006 
 
 Surface and Volume Properties
  Accessible surface: 471.29  Positive charged surface: 293.614  Negative charged surface: 177.676  Volume: 239.875
  Hydrophobic surface: 400.045  Hydrophilic surface: 71.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.