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NCID-ZINC04963453

 MMsINC code: MMs02420091
Type: Neutral
Formula: C13H10N2O3
SMILES:   Oc1cc(C(O)=O)c(N=Nc2ccccc2)cc1
InChI:   InChI=1/C13H10N2O3/c16-10-6-7-12(11(8-10)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b15-14+

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Potential Energy
Epot(MMFF94)=56.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.234 g/mol  logS: -2.88513  SlogP: 3.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00194784  Sterimol/B1: 2.097  Sterimol/B2: 2.24515  Sterimol/B3: 4.6635
  Sterimol/B4: 5.15698  Sterimol/L: 14.5416 
 
 Surface and Volume Properties
  Accessible surface: 454.984  Positive charged surface: 247.454  Negative charged surface: 207.53  Volume: 220.5
  Hydrophobic surface: 320.926  Hydrophilic surface: 134.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs02420092
NCID-ZINC04963453