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NCID-ZINC05086290

 MMsINC code: MMs02439325
Type: Tautomer
Formula: C15H21N5
SMILES:   [nH]1c2ncnc(NC\C=C(\CCC=C(C)C)/C)c2nc1
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)/b12-7-

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Potential Energy
Epot(MMFF94)=54.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.368 g/mol  logS: -4.59055  SlogP: 3.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132267  Sterimol/B1: 2.80231  Sterimol/B2: 4.20741  Sterimol/B3: 5.87297
  Sterimol/B4: 6.65055  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 558.807  Positive charged surface: 423.174  Negative charged surface: 135.633  Volume: 284.625
  Hydrophobic surface: 402.454  Hydrophilic surface: 156.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs02439324
NCID-ZINC05086290