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IBS-ZINC01244402

 MMsINC code: MMs01763494
Type: Neutral
Formula: C4H8N6O
SMILES:   [O-][n+]1c(N)c(N)c(nc1N)N
InChI:   InChI=1/C4H8N6O/c5-1-2(6)9-4(8)10(11)3(1)7/h5,7H2,(H4,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.149 g/mol  logS: -0.72881  SlogP: -1.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22707e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09967  Sterimol/B3: 4.35233
  Sterimol/B4: 4.59599  Sterimol/L: 9.28123 
 
 Surface and Volume Properties
  Accessible surface: 306.052  Positive charged surface: 217.881  Negative charged surface: 88.1713  Volume: 130.375
  Hydrophobic surface: 21.4806  Hydrophilic surface: 284.5714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.