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PUBCHEM-ZINC00340695

 MMsINC code: MMs02659116
Type: Ionized
Formula: C13H10NO2-
SMILES:   O=C([O-])c1ccc(nc1C)-c1ccccc1
InChI:   InChI=1/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.228 g/mol  logS: -3.06516  SlogP: 1.42052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234244  Sterimol/B1: 2.27461  Sterimol/B2: 2.31769  Sterimol/B3: 2.9002
  Sterimol/B4: 6.07864  Sterimol/L: 13.6249 
 
 Surface and Volume Properties
  Accessible surface: 417.581  Positive charged surface: 210.502  Negative charged surface: 202.389  Volume: 205.125
  Hydrophobic surface: 328.35  Hydrophilic surface: 89.231
 
 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:


MMs02659115
PUBCHEM-ZINC00340695