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ASINEX-ZINC04713182

 MMsINC code: MMs00362629
Type: Neutral
Formula: C6H9N5O2
SMILES:   O=[N+]([O-])NC(n1nc(cc1C)C)=N
InChI:   InChI=1/C6H9N5O2/c1-4-3-5(2)10(8-4)6(7)9-11(12)13/h3H,1-2H3,(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.171 g/mol  logS: -1.64363  SlogP: 0.06411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128368  Sterimol/B1: 2.37856  Sterimol/B2: 3.11455  Sterimol/B3: 3.80346
  Sterimol/B4: 5.63909  Sterimol/L: 11.8305 
 
 Surface and Volume Properties
  Accessible surface: 377.154  Positive charged surface: 194.02  Negative charged surface: 183.135  Volume: 158.375
  Hydrophobic surface: 200.519  Hydrophilic surface: 176.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.