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PUBCHEM-ZINC06072045

 MMsINC code: MMs03524911
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=C1N=C(NOC)C(=CN1)C
InChI:   InChI=1/C6H9N3O2/c1-4-3-7-6(10)8-5(4)9-11-2/h3H,1-2H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.77933  SlogP: 0.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274332  Sterimol/B1: 2.09046  Sterimol/B2: 2.37681  Sterimol/B3: 2.37873
  Sterimol/B4: 7.02121  Sterimol/L: 10.7017 
 
 Surface and Volume Properties
  Accessible surface: 338.577  Positive charged surface: 227.298  Negative charged surface: 111.278  Volume: 145.125
  Hydrophobic surface: 213.86  Hydrophilic surface: 124.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.