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NCID-ZINC01559176

 MMsINC code: MMs02222007
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C1NC=NC(C)=C1N
InChI:   InChI=1/C5H7N3O/c1-3-4(6)5(9)8-2-7-3/h2H,6H2,1H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=27.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.62595  SlogP: -0.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295482  Sterimol/B1: 2.09724  Sterimol/B2: 2.49961  Sterimol/B3: 2.51195
  Sterimol/B4: 4.97221  Sterimol/L: 8.4102 
 
 Surface and Volume Properties
  Accessible surface: 283.026  Positive charged surface: 202.71  Negative charged surface: 80.316  Volume: 113.875
  Hydrophobic surface: 114.844  Hydrophilic surface: 168.182
 
 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.