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NCID-ZINC03954516

 MMsINC code: MMs02382344
Type: Neutral
Formula: C6H8N6O2
SMILES:   O=[N+]([O-])c1n(CCN=[N+]=[N-])c(nc1)C
InChI:   InChI=1/C6H8N6O2/c1-5-8-4-6(12(13)14)11(5)3-2-9-10-7/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.17 g/mol  logS: -1.14301  SlogP: 1.67642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101006  Sterimol/B1: 2.39973  Sterimol/B2: 2.67177  Sterimol/B3: 2.71208
  Sterimol/B4: 7.10744  Sterimol/L: 11.8617 
 
 Surface and Volume Properties
  Accessible surface: 374.662  Positive charged surface: 176.989  Negative charged surface: 197.674  Volume: 163.5
  Hydrophobic surface: 190.371  Hydrophilic surface: 184.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.