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NCID-ZINC01607368

 MMsINC code: MMs02259175
Type: Neutral
Formula: C4H4N2O3
SMILES:   OC1=[N+]([O-])C(=O)NC=C1
InChI:   InChI=1/C4H4N2O3/c7-3-1-2-5-4(8)6(3)9/h1-2,7H,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.087 g/mol  logS: -0.66438  SlogP: -0.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.5335e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09772  Sterimol/B3: 2.55093
  Sterimol/B4: 5.62534  Sterimol/L: 7.99161 
 
 Surface and Volume Properties
  Accessible surface: 262.308  Positive charged surface: 125.781  Negative charged surface: 136.527  Volume: 99.875
  Hydrophobic surface: 100.774  Hydrophilic surface: 161.534
 
 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.