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NCID-ZINC01587456

 MMsINC code: MMs02243290
Type: Neutral
Formula: C5H5N5O2
SMILES:   ON=Nc1nc(N=NO)ccc1
InChI:   InChI=1/C5H5N5O2/c11-9-7-4-2-1-3-5(6-4)8-10-12/h1-3H,(H2,6,7,8,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.128 g/mol  logS: -0.32804  SlogP: 2.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97172e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09829  Sterimol/B3: 2.56511
  Sterimol/B4: 7.04889  Sterimol/L: 10.6011 
 
 Surface and Volume Properties
  Accessible surface: 351.662  Positive charged surface: 158.423  Negative charged surface: 193.239  Volume: 134.875
  Hydrophobic surface: 193.303  Hydrophilic surface: 158.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.