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PUBCHEM-ZINC05848662

 MMsINC code: MMs03415343
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1ccc2c(ccc(c2)C(O)=O)c1N=Nc1ccccc1
InChI:   InChI=1/C17H12N2O3/c20-15-9-7-11-10-12(17(21)22)6-8-14(11)16(15)19-18-13-4-2-1-3-5-13/h1-10,20H,(H,21,22)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2193 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: 0.00136223  Sterimol/B1: 2.1229  Sterimol/B2: 2.16813  Sterimol/B3: 3.18491
  Sterimol/B4: 7.17696  Sterimol/L: 16.1449 
 
 Surface and Volume Properties
  Accessible surface: 519.712  Positive charged surface: 262.795  Negative charged surface: 245.846  Volume: 268.25
  Hydrophobic surface: 387.001  Hydrophilic surface: 132.711
 
 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


MMs03415344
PUBCHEM-ZINC05848662