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PUBCHEM-ZINC05893388

 MMsINC code: MMs03432762
Type: Neutral
Formula: C5H6N6O
SMILES:   O=C1NC(=NN1)c1[nH]cnc1N
InChI:   InChI=1/C5H6N6O/c6-3-2(7-1-8-3)4-9-5(12)11-10-4/h1H,6H2,(H,7,8)(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -0.90435  SlogP: -1.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63384e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09934  Sterimol/B3: 2.50329
  Sterimol/B4: 5.2087  Sterimol/L: 10.7314 
 
 Surface and Volume Properties
  Accessible surface: 322.364  Positive charged surface: 221.779  Negative charged surface: 100.585  Volume: 134.875
  Hydrophobic surface: 60.2526  Hydrophilic surface: 262.1114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.