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PUBCHEM-ZINC00967247

 MMsINC code: MMs02745991
Type: Neutral
Formula: C5H9N5O
SMILES:   O=C1NC(=NC(N)=C1N)NC
InChI:   InChI=1/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.05403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.161 g/mol  logS: -0.31085  SlogP: -2.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139914  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 3.53721
  Sterimol/B4: 4.98052  Sterimol/L: 10.7783 
 
 Surface and Volume Properties
  Accessible surface: 324.959  Positive charged surface: 262.868  Negative charged surface: 62.0909  Volume: 138.875
  Hydrophobic surface: 95.3883  Hydrophilic surface: 229.5707
 
 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.