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AURORAFEINCHEMIE-ZINC00122018

 MMsINC code: MMs00445881
Type: Neutral
Formula: C13H11N2+
SMILES:   [nH+]1c2n(cc1-c1ccccc1)C=CC=C2
InChI:   InChI=1/C13H10N2/c1-2-6-11(7-3-1)12-10-15-9-5-4-8-13(15)14-12/h1-10H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.245 g/mol  logS: -2.98651  SlogP: 2.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.81399e-07  Sterimol/B1: 2.09797  Sterimol/B2: 2.09908  Sterimol/B3: 3.96475
  Sterimol/B4: 4.00953  Sterimol/L: 13.7474 
 
 Surface and Volume Properties
  Accessible surface: 411.976  Positive charged surface: 263.609  Negative charged surface: 148.368  Volume: 202
  Hydrophobic surface: 337.594  Hydrophilic surface: 74.382
 
 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


MMs00445882
AURORAFEINCHEMIE-ZINC00122018