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NCID-ZINC05086251

 MMsINC code: MMs02439302
Type: Neutral
Formula: C13H16N5+
SMILES:   [nH+]1c2ncnc(NCC=3CC(=CCC=3)C)c2[nH]c1
InChI:   InChI=1/C13H15N5/c1-9-3-2-4-10(5-9)6-14-12-11-13(16-7-15-11)18-8-17-12/h3-4,7-8H,2,5-6H2,1H3,(H2,14,15,16,17,18)/p+1

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Potential Energy
Epot(MMFF94)=4.51062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -3.13303  SlogP: 1.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116664  Sterimol/B1: 2.20401  Sterimol/B2: 3.78173  Sterimol/B3: 5.52718
  Sterimol/B4: 5.75679  Sterimol/L: 14.517 
 
 Surface and Volume Properties
  Accessible surface: 490.979  Positive charged surface: 401.096  Negative charged surface: 89.8827  Volume: 243.25
  Hydrophobic surface: 266.554  Hydrophilic surface: 224.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02439303
NCID-ZINC05086251