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MAYBRIDGE-ZINC04369039

 MMsINC code: MMs02171832
Type: Tautomer
Formula: C15H19N5
SMILES:   n1nnn(c1\C=C\N1CCCCCC1)-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/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -1.98509  SlogP: 2.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878066  Sterimol/B1: 2.44648  Sterimol/B2: 3.0147  Sterimol/B3: 3.68043
  Sterimol/B4: 7.63399  Sterimol/L: 14.021 
 
 Surface and Volume Properties
  Accessible surface: 501.715  Positive charged surface: 289.026  Negative charged surface: 179.048  Volume: 272
  Hydrophobic surface: 443.032  Hydrophilic surface: 58.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02171831
MAYBRIDGE-ZINC04369039