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ASINEX-ZINC00244509

 MMsINC code: MMs00098168
Type: Neutral
Formula: C14H17N4+
SMILES:   [nH+]1c2c([nH]c1-c1n[nH]c(c1)C(C)(C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-14(2,3)12-8-11(17-18-12)13-15-9-6-4-5-7-10(9)16-13/h4-8H,1-3H3,(H,15,16)(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -3.78939  SlogP: 2.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384075  Sterimol/B1: 2.39963  Sterimol/B2: 3.47688  Sterimol/B3: 4.50636
  Sterimol/B4: 4.91349  Sterimol/L: 15.3205 
 
 Surface and Volume Properties
  Accessible surface: 481.784  Positive charged surface: 321.304  Negative charged surface: 160.48  Volume: 247.25
  Hydrophobic surface: 315.013  Hydrophilic surface: 166.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00098169
ASINEX-ZINC00244509