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PUBCHEM-ZINC05933483

 MMsINC code: MMs03451381
Type: Ionized
Formula: C17H11N2O3-
SMILES:   Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1cccnc1
InChI:   InChI=1/C17H12N2O3/c20-16-14(17(21)22)8-5-12-4-7-13(19-15(12)16)6-3-11-2-1-9-18-10-11/h1-10,20H,(H,21,22)/p-1/b6-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.286 g/mol  logS: -2.98338  SlogP: 1.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133298  Sterimol/B1: 2.1633  Sterimol/B2: 3.39741  Sterimol/B3: 3.78939
  Sterimol/B4: 6.30085  Sterimol/L: 17.0205 
 
 Surface and Volume Properties
  Accessible surface: 514.556  Positive charged surface: 277.812  Negative charged surface: 231.553  Volume: 267.375
  Hydrophobic surface: 366.521  Hydrophilic surface: 148.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03451380
PUBCHEM-ZINC05933483