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NCID-ZINC01621573

 MMsINC code: MMs02269452
Type: Neutral
Formula: C4H4N2O3
SMILES:   O=C1CNC(=O)NC1=O
InChI:   InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.999554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.087 g/mol  logS: -0.47183  SlogP: -1.6051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984148  Sterimol/B1: 2.55847  Sterimol/B2: 2.68512  Sterimol/B3: 3.80006
  Sterimol/B4: 4.09813  Sterimol/L: 7.55529 
 
 Surface and Volume Properties
  Accessible surface: 265.112  Positive charged surface: 152.272  Negative charged surface: 112.84  Volume: 98.75
  Hydrophobic surface: 40.6808  Hydrophilic surface: 224.4312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.