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PUBCHEM-ZINC05503137

 MMsINC code: MMs03289999
Type: Ionized
Formula: C11H11N2O3-
SMILES:   O=C(N\N=C(\C(=O)[O-])/C)Cc1ccccc1
InChI:   InChI=1/C11H12N2O3/c1-8(11(15)16)12-13-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/p-1/b12-8-

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Potential Energy
Epot(MMFF94)=59.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.22 g/mol  logS: -2.39417  SlogP: -0.52893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730915  Sterimol/B1: 2.54236  Sterimol/B2: 3.61545  Sterimol/B3: 3.66931
  Sterimol/B4: 4.88594  Sterimol/L: 14.5039 
 
 Surface and Volume Properties
  Accessible surface: 446.514  Positive charged surface: 240.381  Negative charged surface: 206.133  Volume: 204.375
  Hydrophobic surface: 300.87  Hydrophilic surface: 145.644
 
 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:


MMs03289998
PUBCHEM-ZINC05503137