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ASINEX-ZINC00312358

 MMsINC code: MMs00116362
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1ccc(N)cc1)C
InChI:   InChI=1/C14H13N3/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -4.66065  SlogP: 2.53962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139756  Sterimol/B1: 2.5172  Sterimol/B2: 2.72578  Sterimol/B3: 2.78455
  Sterimol/B4: 5.17253  Sterimol/L: 15.6735 
 
 Surface and Volume Properties
  Accessible surface: 459.756  Positive charged surface: 302.181  Negative charged surface: 157.576  Volume: 227.875
  Hydrophobic surface: 334.752  Hydrophilic surface: 125.004
 
 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


MMs00116363
ASINEX-ZINC00312358