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PUBCHEM-ZINC05996616

 MMsINC code: MMs03480644
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C1N=C(NC)C=CN1
InChI:   InChI=1/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-8.50358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.50782  SlogP: -0.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218787  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 3.97105
  Sterimol/B4: 4.14344  Sterimol/L: 9.66078 
 
 Surface and Volume Properties
  Accessible surface: 293.028  Positive charged surface: 201.225  Negative charged surface: 91.8029  Volume: 117.25
  Hydrophobic surface: 170.32  Hydrophilic surface: 122.708
 
 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.