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IBS-ZINC00011019

 MMsINC code: MMs01728304
Type: Neutral
Formula: C7H8N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C(=O)C
InChI:   InChI=1/C7H8N2O3/c1-4-3-9(5(2)10)7(12)8-6(4)11/h3H,1-2H3,(H,8,11,12)

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Potential Energy
Epot(MMFF94)=22.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -0.71868  SlogP: -0.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351438  Sterimol/B1: 2.27986  Sterimol/B2: 2.31124  Sterimol/B3: 2.51116
  Sterimol/B4: 6.05497  Sterimol/L: 9.70247 
 
 Surface and Volume Properties
  Accessible surface: 328.968  Positive charged surface: 179.631  Negative charged surface: 149.337  Volume: 143.375
  Hydrophobic surface: 173.95  Hydrophilic surface: 155.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.