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ASINEX-ZINC00072851

 MMsINC code: MMs00069400
Type: Neutral
Formula: C13H12N3+
SMILES:   [nH+]1c2n(cc1-c1cc(N)ccc1)C=CC=C2
InChI:   InChI=1/C13H11N3/c14-11-5-3-4-10(8-11)12-9-16-7-2-1-6-13(16)15-12/h1-9H,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -2.70739  SlogP: 2.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05662e-06  Sterimol/B1: 2.1  Sterimol/B2: 2.10082  Sterimol/B3: 3.10628
  Sterimol/B4: 5.24654  Sterimol/L: 13.8107 
 
 Surface and Volume Properties
  Accessible surface: 426.403  Positive charged surface: 289.304  Negative charged surface: 137.099  Volume: 213.5
  Hydrophobic surface: 292.758  Hydrophilic surface: 133.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00069401
ASINEX-ZINC00072851