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PUBCHEM-ZINC04682860

 MMsINC code: MMs03155913
Type: Neutral
Formula: C3H6N2O
SMILES:   O=C1NCNC1
InChI:   InChI=1/C3H6N2O/c6-3-1-4-2-5-3/h4H,1-2H2,(H,5,6)

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Potential Energy
Epot(MMFF94)=-1.86676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.094 g/mol  logS: 0.61561  SlogP: -1.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164149  Sterimol/B1: 2.44587  Sterimol/B2: 2.48655  Sterimol/B3: 2.781
  Sterimol/B4: 4.09743  Sterimol/L: 6.95634 
 
 Surface and Volume Properties
  Accessible surface: 234.424  Positive charged surface: 181.014  Negative charged surface: 53.4104  Volume: 79.25
  Hydrophobic surface: 97.6538  Hydrophilic surface: 136.7702
 
 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.