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PUBCHEM-ZINC06757488

 MMsINC code: MMs03853110
Type: Ionized
Formula: C16H10NO2-
SMILES:   O=C([O-])c1cc(ccc1)-c1cc2c(nc1)cccc2
InChI:   InChI=1/C16H11NO2/c18-16(19)13-6-3-5-11(8-13)14-9-12-4-1-2-7-15(12)17-10-14/h1-10H,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.261 g/mol  logS: -4.62965  SlogP: 2.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392188  Sterimol/B1: 2.43067  Sterimol/B2: 3.36434  Sterimol/B3: 3.48772
  Sterimol/B4: 5.19191  Sterimol/L: 15.3312 
 
 Surface and Volume Properties
  Accessible surface: 464.789  Positive charged surface: 225.337  Negative charged surface: 228.24  Volume: 236.625
  Hydrophobic surface: 353.377  Hydrophilic surface: 111.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03853109
PUBCHEM-ZINC06757488