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ALFAAESAR-ZINC00156181

 MMsINC code: MMs00020053
Type: Neutral
Formula: C12H8N2O
SMILES:   [O-][n+]1nc2c(c3c1cccc3)cccc2
InChI:   InChI=1/C12H8N2O/c15-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.209 g/mol  logS: -4.14621  SlogP: 2.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32367e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 2.69945
  Sterimol/B4: 6.33674  Sterimol/L: 12.1023 
 
 Surface and Volume Properties
  Accessible surface: 377.109  Positive charged surface: 164.347  Negative charged surface: 201.691  Volume: 184.375
  Hydrophobic surface: 311.194  Hydrophilic surface: 65.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.