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IBS-ZINC00405546

 MMsINC code: MMs01735758
Type: Neutral
Formula: C13H12N3+
SMILES:   [n+]1(ccc(cc1)-c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C13H11N3/c1-16-8-6-10(7-9-16)13-14-11-4-2-3-5-12(11)15-13/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -3.10172  SlogP: 2.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00414216  Sterimol/B1: 2.10169  Sterimol/B2: 2.5131  Sterimol/B3: 3.9161
  Sterimol/B4: 3.99653  Sterimol/L: 14.581 
 
 Surface and Volume Properties
  Accessible surface: 438.783  Positive charged surface: 306.582  Negative charged surface: 132.201  Volume: 211.625
  Hydrophobic surface: 343.226  Hydrophilic surface: 95.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01735759
IBS-ZINC00405546