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AURORAFEINCHEMIE-ZINC06665067

 MMsINC code: MMs00477684
Type: Ionized
Formula: C8H6NO2-
SMILES:   O=C([O-])\C=C/c1cccnc1
InChI:   InChI=1/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/p-1/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.141 g/mol  logS: -0.86241  SlogP: -0.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593906  Sterimol/B1: 2.75118  Sterimol/B2: 2.97723  Sterimol/B3: 3.11813
  Sterimol/B4: 3.95288  Sterimol/L: 10.9269 
 
 Surface and Volume Properties
  Accessible surface: 323.204  Positive charged surface: 177.564  Negative charged surface: 145.64  Volume: 140.5
  Hydrophobic surface: 204.697  Hydrophilic surface: 118.507
 
 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:


MMs00477683
AURORAFEINCHEMIE-ZINC06665067