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PUBCHEM-ZINC05353861

 MMsINC code: MMs03246273
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C1N=C(NC)C=CN1C
InChI:   InChI=1/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)

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Potential Energy
Epot(MMFF94)=-1.52904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -0.40183  SlogP: 0.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266681  Sterimol/B1: 2.37524  Sterimol/B2: 2.51351  Sterimol/B3: 3.42329
  Sterimol/B4: 4.51569  Sterimol/L: 10.9087 
 
 Surface and Volume Properties
  Accessible surface: 327.116  Positive charged surface: 250.925  Negative charged surface: 76.1905  Volume: 134.5
  Hydrophobic surface: 237.074  Hydrophilic surface: 90.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.