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ASINEX-ZINC02475956

 MMsINC code: MMs00272467
Type: Neutral
Formula: C11H16N3+
SMILES:   [nH+]1c2c(n(CCCC)c1N)cccc2
InChI:   InChI=1/C11H15N3/c1-2-3-8-14-10-7-5-4-6-9(10)13-11(14)12/h4-7H,2-3,8H2,1H3,(H2,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -3.04102  SlogP: 2.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737314  Sterimol/B1: 2.13607  Sterimol/B2: 3.86716  Sterimol/B3: 3.95168
  Sterimol/B4: 5.99571  Sterimol/L: 13.0524 
 
 Surface and Volume Properties
  Accessible surface: 422.695  Positive charged surface: 310.19  Negative charged surface: 112.505  Volume: 203
  Hydrophobic surface: 289.322  Hydrophilic surface: 133.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00272468
ASINEX-ZINC02475956