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KEYORGANICS-ZINC04002899

MMsINC code: MMs02115583

Type: Neutral
Formula: C10H9N3O
SMILES:   O\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C10H9N3O/c14-12-7-9-6-11-13-10(9)8-4-2-1-3-5-8/h1-7,14H,(H,11,13)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.202 g/mol  logS: -2.03743  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727119  Sterimol/B1: 2.75511  Sterimol/B2: 2.78387  Sterimol/B3: 3.61707
  Sterimol/B4: 5.5074  Sterimol/L: 11.4512 
 
 Surface and Volume Properties
  Accessible surface: 383.561  Positive charged surface: 224.431  Negative charged surface: 159.13  Volume: 178.625
  Hydrophobic surface: 216.806  Hydrophilic surface: 166.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.