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NCID-ZINC01608199

 MMsINC code: MMs02259733
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)NC=C1C(OC)=O
InChI:   InChI=1/C6H6N2O4/c1-12-5(10)3-2-7-6(11)8-4(3)9/h2H,1H3,(H2,7,8,9,11)

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Potential Energy
Epot(MMFF94)=-8.38257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.83081  SlogP: -1.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132554  Sterimol/B1: 2.3744  Sterimol/B2: 2.37571  Sterimol/B3: 3.62601
  Sterimol/B4: 4.00104  Sterimol/L: 11.4365 
 
 Surface and Volume Properties
  Accessible surface: 325.478  Positive charged surface: 210.075  Negative charged surface: 115.403  Volume: 136.25
  Hydrophobic surface: 134.607  Hydrophilic surface: 190.871
 
 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.