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ASINEX-ZINC04506074

 MMsINC code: MMs00345345
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H12N2O3/c20-15-9-8-11-4-1-2-7-14(11)16(15)19-18-13-6-3-5-12(10-13)17(21)22/h1-10,20H,(H,21,22)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4548 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: 0.00129405  Sterimol/B1: 2.11084  Sterimol/B2: 2.18916  Sterimol/B3: 3.2517
  Sterimol/B4: 6.74994  Sterimol/L: 16.5715 
 
 Surface and Volume Properties
  Accessible surface: 524.366  Positive charged surface: 268.986  Negative charged surface: 244.309  Volume: 269
  Hydrophobic surface: 391.778  Hydrophilic surface: 132.588
 
 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


MMs00345346
ASINEX-ZINC04506074