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ACROSORGANICS-ZINC00001932

 MMsINC code: MMs00002668
Type: Neutral
Formula: C13H11N2+
SMILES:   [nH+]1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.245 g/mol  logS: -4.46585  SlogP: 2.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168436  Sterimol/B1: 2.49303  Sterimol/B2: 2.49425  Sterimol/B3: 3.94097
  Sterimol/B4: 3.94237  Sterimol/L: 13.7284 
 
 Surface and Volume Properties
  Accessible surface: 416.438  Positive charged surface: 246.332  Negative charged surface: 170.107  Volume: 199
  Hydrophobic surface: 352.228  Hydrophilic surface: 64.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00002669
ACROSORGANICS-ZINC00001932