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PUBCHEM-ZINC04772085

 MMsINC code: MMs03168683
Type: Neutral
Formula: C5H8N6O
SMILES:   O=CNc1c(nc(nc1N)N)N
InChI:   InChI=1/C5H8N6O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H6,6,7,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.16 g/mol  logS: -0.77301  SlogP: -1.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517778  Sterimol/B1: 2.63882  Sterimol/B2: 2.97935  Sterimol/B3: 4.20085
  Sterimol/B4: 4.7949  Sterimol/L: 10.7413 
 
 Surface and Volume Properties
  Accessible surface: 336.709  Positive charged surface: 255.72  Negative charged surface: 80.9893  Volume: 140.25
  Hydrophobic surface: 26.9688  Hydrophilic surface: 309.7402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.