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PUBCHEM-ZINC00331859

 MMsINC code: MMs02656829
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C(N)c1[nH]ccc1
InChI:   InChI=1/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)

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Potential Energy
Epot(MMFF94)=-2.07364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.23314  SlogP: 0.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84615e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09837  Sterimol/B3: 3.32305
  Sterimol/B4: 3.62785  Sterimol/L: 9.32948 
 
 Surface and Volume Properties
  Accessible surface: 272.34  Positive charged surface: 151.396  Negative charged surface: 120.944  Volume: 105.125
  Hydrophobic surface: 110.504  Hydrophilic surface: 161.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.