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PUBCHEM-ZINC01019599

 MMsINC code: MMs02758634
Type: Neutral
Formula: C14H11N3O
SMILES:   O=C(c1n2c(nc1N)C=CC=C2)c1ccccc1
InChI:   InChI=1/C14H11N3O/c15-14-12(13(18)10-6-2-1-3-7-10)17-9-5-4-8-11(17)16-14/h1-9H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -2.87359  SlogP: 2.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158295  Sterimol/B1: 3.20176  Sterimol/B2: 3.57226  Sterimol/B3: 5.08708
  Sterimol/B4: 6.30915  Sterimol/L: 12.7238 
 
 Surface and Volume Properties
  Accessible surface: 446.524  Positive charged surface: 237.39  Negative charged surface: 209.134  Volume: 225.25
  Hydrophobic surface: 328.602  Hydrophilic surface: 117.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.