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PUBCHEM-ZINC03650933

 MMsINC code: MMs03033995
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=C1N=C(NO)C(=CN1C)C
InChI:   InChI=1/C6H9N3O2/c1-4-3-9(2)6(10)7-5(4)8-11/h3,11H,1-2H3,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -0.32816  SlogP: 0.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298776  Sterimol/B1: 2.31032  Sterimol/B2: 2.51177  Sterimol/B3: 2.51765
  Sterimol/B4: 6.10467  Sterimol/L: 10.2769 
 
 Surface and Volume Properties
  Accessible surface: 331.866  Positive charged surface: 218.884  Negative charged surface: 112.982  Volume: 141.125
  Hydrophobic surface: 183.823  Hydrophilic surface: 148.043
 
 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.