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ENAMINE-ZINC03327253

 MMsINC code: MMs01374182
Type: Tautomer
Formula: C13H21N4+3
SMILES:   [nH+]1c2n(C=CC=C2)c(C[NH+]2CC[NH2+]CC2)c1C
InChI:   InChI=1/C13H18N4/c1-11-12(10-16-8-5-14-6-9-16)17-7-3-2-4-13(17)15-11/h2-4,7,14H,5-6,8-10H2,1H3/p+3

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Potential Energy
Epot(MMFF94)=114.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -0.79609  SlogP: -1.66358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122026  Sterimol/B1: 2.04424  Sterimol/B2: 3.42159  Sterimol/B3: 3.66384
  Sterimol/B4: 8.14924  Sterimol/L: 12.941 
 
 Surface and Volume Properties
  Accessible surface: 466.416  Positive charged surface: 386.603  Negative charged surface: 79.8127  Volume: 248.625
  Hydrophobic surface: 348.239  Hydrophilic surface: 118.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs01374181
ENAMINE-ZINC03327253