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ENAMINE-ZINC01532166

 MMsINC code: MMs01242647
Type: Neutral
Formula: C4H4N2O3
SMILES:   O=C1N(C)C(=O)NC1=O
InChI:   InChI=1/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)

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Potential Energy
Epot(MMFF94)=-13.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.087 g/mol  logS: -0.4218  SlogP: -1.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409909  Sterimol/B1: 2.00055  Sterimol/B2: 2.51299  Sterimol/B3: 3.98154
  Sterimol/B4: 4.00009  Sterimol/L: 8.39811 
 
 Surface and Volume Properties
  Accessible surface: 266.808  Positive charged surface: 160.053  Negative charged surface: 106.755  Volume: 98.375
  Hydrophobic surface: 79.8347  Hydrophilic surface: 186.9733
 
 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.