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CHEMDIV-ZINC06745974

 MMsINC code: MMs01009072
Type: Tautomer
Formula: C14H21N3+2
SMILES:   [nH+]1c2c([nH]c1C([NH+]1CCCCC1)C)cccc2
InChI:   InChI=1/C14H19N3/c1-11(17-9-5-2-6-10-17)14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,15,16)/p+2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -2.54043  SlogP: 1.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125012  Sterimol/B1: 2.13136  Sterimol/B2: 3.87234  Sterimol/B3: 4.03959
  Sterimol/B4: 7.18744  Sterimol/L: 14.0771 
 
 Surface and Volume Properties
  Accessible surface: 475.609  Positive charged surface: 356.991  Negative charged surface: 118.618  Volume: 252.125
  Hydrophobic surface: 390.182  Hydrophilic surface: 85.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs01009071
CHEMDIV-ZINC06745974