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IBS-ZINC05065828

 MMsINC code: MMs01920488
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1ccccc1C(O)=O
InChI:   InChI=1/C17H12N2O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+

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Potential Energy
Epot(MMFF94)=93.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.76301  SlogP: 4.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0016504  Sterimol/B1: 2.12334  Sterimol/B2: 2.16091  Sterimol/B3: 3.56888
  Sterimol/B4: 6.59489  Sterimol/L: 14.5335 
 
 Surface and Volume Properties
  Accessible surface: 505.936  Positive charged surface: 274.038  Negative charged surface: 220.827  Volume: 267.625
  Hydrophobic surface: 405.432  Hydrophilic surface: 100.504
 
 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


MMs01920489
IBS-ZINC05065828