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MAYBRIDGE-ZINC04369039

 MMsINC code: MMs02171831
Type: Neutral
Formula: C15H20N5+
SMILES:   [NH+]1(CCCCCC1)\C=C\c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H19N5/c1-2-7-12-19(11-6-1)13-10-15-16-17-18-20(15)14-8-4-3-5-9-14/h3-5,8-10,13H,1-2,6-7,11-12H2/p+1/b13-10+

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Potential Energy
Epot(MMFF94)=70.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -1.9607  SlogP: 1.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931208  Sterimol/B1: 2.48865  Sterimol/B2: 3.33836  Sterimol/B3: 3.75112
  Sterimol/B4: 7.86896  Sterimol/L: 13.7956 
 
 Surface and Volume Properties
  Accessible surface: 504.188  Positive charged surface: 315.034  Negative charged surface: 154.392  Volume: 278.25
  Hydrophobic surface: 433.926  Hydrophilic surface: 70.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02171832
MAYBRIDGE-ZINC04369039