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PUBCHEM-ZINC01281307

 MMsINC code: MMs02793008
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C1NC(=NC=C1)NCC
InChI:   InChI=1/C6H9N3O/c1-2-7-6-8-4-3-5(10)9-6/h3-4H,2H2,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -0.83503  SlogP: -0.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258985  Sterimol/B1: 2.37524  Sterimol/B2: 2.37576  Sterimol/B3: 3.48002
  Sterimol/B4: 3.99494  Sterimol/L: 11.1194 
 
 Surface and Volume Properties
  Accessible surface: 323.362  Positive charged surface: 237.582  Negative charged surface: 85.7805  Volume: 134.5
  Hydrophobic surface: 184.285  Hydrophilic surface: 139.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.