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PUBCHEM-ZINC06342449

MMsINC code: MMs03676971

Type: Neutral
Formula: C15H11N3O
SMILES:   O=C(Nc1ncccn1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H11N3O/c19-14(18-15-16-9-4-10-17-15)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,16,17,18,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.273 g/mol  logS: -4.73735  SlogP: 2.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000431986  Sterimol/B1: 2.1471  Sterimol/B2: 2.23404  Sterimol/B3: 3.13642
  Sterimol/B4: 6.93087  Sterimol/L: 14.7314 
 
 Surface and Volume Properties
  Accessible surface: 463.797  Positive charged surface: 281.464  Negative charged surface: 171.262  Volume: 237.125
  Hydrophobic surface: 399.368  Hydrophilic surface: 64.429
 
 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.