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NCID-ZINC01588413

 MMsINC code: MMs02243951
Type: Ionized
Formula: C10H9N2O3-
SMILES:   O=C(N\N=C(/C(=O)[O-])\c1ccccc1)C
InChI:   InChI=1/C10H10N2O3/c1-7(13)11-12-9(10(14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H,14,15)/p-1/b12-9-

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Potential Energy
Epot(MMFF94)=59.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.193 g/mol  logS: -2.3327  SlogP: -0.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203205  Sterimol/B1: 2.34406  Sterimol/B2: 2.85547  Sterimol/B3: 3.74208
  Sterimol/B4: 4.94046  Sterimol/L: 13.433 
 
 Surface and Volume Properties
  Accessible surface: 406.811  Positive charged surface: 206.024  Negative charged surface: 200.788  Volume: 186.125
  Hydrophobic surface: 265.398  Hydrophilic surface: 141.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02243950
NCID-ZINC01588413