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NCID-ZINC00434271

 MMsINC code: MMs02217063
Type: Ionized
Formula: C7H5N2O4-
SMILES:   O=C1NC(=O)NC=C1\C=C\C(=O)[O-]
InChI:   InChI=1/C7H6N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-3H,(H,10,11)(H2,8,9,12,13)/p-1/b2-1+

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Potential Energy
Epot(MMFF94)=-12.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.127 g/mol  logS: -1.18475  SlogP: -1.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.10671e-08  Sterimol/B1: 2.09701  Sterimol/B2: 2.0973  Sterimol/B3: 2.51857
  Sterimol/B4: 5.18849  Sterimol/L: 12.3768 
 
 Surface and Volume Properties
  Accessible surface: 340.239  Positive charged surface: 154.272  Negative charged surface: 185.967  Volume: 148.625
  Hydrophobic surface: 76.1115  Hydrophilic surface: 264.1275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02217062
NCID-ZINC00434271