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CHEMBRIDGE-ZINC01631251

 MMsINC code: MMs00694800
Type: Ionized
Formula: C11H9N2O3-
SMILES:   O=C(N\N=C\c1ccccc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/p-1/b7-6+,12-8+

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Potential Energy
Epot(MMFF94)=41.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.204 g/mol  logS: -2.53236  SlogP: -0.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13563e-08  Sterimol/B1: 2.09737  Sterimol/B2: 2.09777  Sterimol/B3: 3.52859
  Sterimol/B4: 4.23641  Sterimol/L: 16.5445 
 
 Surface and Volume Properties
  Accessible surface: 445.846  Positive charged surface: 214.954  Negative charged surface: 230.892  Volume: 203.25
  Hydrophobic surface: 249.302  Hydrophilic surface: 196.544
 
 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:


MMs00694798
CHEMBRIDGE-ZINC01631251