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NCID-ZINC01409347

 MMsINC code: MMs02218550
Type: Neutral
Formula: C6H7N5O
SMILES:   O(CC)c1nnnc2[nH]cnc12
InChI:   InChI=1/C6H7N5O/c1-2-12-6-4-5(8-3-7-4)9-11-10-6/h3H,2H2,1H3,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -1.51287  SlogP: 0.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217484  Sterimol/B1: 2.37474  Sterimol/B2: 2.37574  Sterimol/B3: 3.09192
  Sterimol/B4: 5.01793  Sterimol/L: 11.6808 
 
 Surface and Volume Properties
  Accessible surface: 343.004  Positive charged surface: 229.763  Negative charged surface: 83.044  Volume: 143.375
  Hydrophobic surface: 211.178  Hydrophilic surface: 131.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.