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ENAMINE-ZINC03475102

 MMsINC code: MMs01463213
Type: Neutral
Formula: C12H11N2O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])C1CC1
InChI:   InChI=1/C12H12N2O3/c15-11(9-5-6-9)14-13-7-8-1-3-10(4-2-8)12(16)17/h1-4,7,9H,5-6H2,(H,14,15)(H,16,17)/p-1/b13-7+

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Potential Energy
Epot(MMFF94)=61.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.231 g/mol  logS: -2.30896  SlogP: -0.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016382  Sterimol/B1: 2.79298  Sterimol/B2: 2.91835  Sterimol/B3: 2.9903
  Sterimol/B4: 4.89771  Sterimol/L: 16.3961 
 
 Surface and Volume Properties
  Accessible surface: 471.03  Positive charged surface: 248.012  Negative charged surface: 223.018  Volume: 216.875
  Hydrophobic surface: 262.056  Hydrophilic surface: 208.974
 
 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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Ions/Tautomers related molecules


MMs01463214
ENAMINE-ZINC03475102