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NCID-ZINC04748174

 MMsINC code: MMs02400205
Type: Tautomer
Formula: C16H19N5S
SMILES:   S(Cc1ccccc1)c1nc(NCCCC)c2nc[nH]c2n1
InChI:   InChI=1/C16H19N5S/c1-2-3-9-17-14-13-15(19-11-18-13)21-16(20-14)22-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=34.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.429 g/mol  logS: -6.0149  SlogP: 4.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380108  Sterimol/B1: 2.54231  Sterimol/B2: 3.61779  Sterimol/B3: 3.61806
  Sterimol/B4: 9.62379  Sterimol/L: 17.853 
 
 Surface and Volume Properties
  Accessible surface: 600.032  Positive charged surface: 430.298  Negative charged surface: 169.734  Volume: 305.5
  Hydrophobic surface: 441.23  Hydrophilic surface: 158.802
 
 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:


MMs02400204
NCID-ZINC04748174