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NCID-ZINC05086290

 MMsINC code: MMs02439324
Type: Neutral
Formula: C15H22N5+
SMILES:   [nH+]1c2ncnc(NC\C=C(\CCC=C(C)C)/C)c2[nH]c1
InChI:   InChI=1/C15H21N5/c1-11(2)5-4-6-12(3)7-8-16-14-13-15(18-9-17-13)20-10-19-14/h5,7,9-10H,4,6,8H2,1-3H3,(H2,16,17,18,19,20)/p+1/b12-7-

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Potential Energy
Epot(MMFF94)=12.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.376 g/mol  logS: -4.56616  SlogP: 2.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192168  Sterimol/B1: 3.66014  Sterimol/B2: 4.48466  Sterimol/B3: 4.65256
  Sterimol/B4: 8.09244  Sterimol/L: 12.7999 
 
 Surface and Volume Properties
  Accessible surface: 534.237  Positive charged surface: 419.38  Negative charged surface: 114.857  Volume: 289.5
  Hydrophobic surface: 336.695  Hydrophilic surface: 197.542
 
 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


MMs02439325
NCID-ZINC05086290