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NCID-ZINC01602156

 MMsINC code: MMs02255036
Type: Tautomer
Formula: C11H14N4S
SMILES:   S=C1N(C=Nc2nc[nH]c12)C1CCCCC1
InChI:   InChI=1/C11H14N4S/c16-11-9-10(13-6-12-9)14-7-15(11)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=22.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -3.77456  SlogP: 2.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114795  Sterimol/B1: 3.62373  Sterimol/B2: 3.62522  Sterimol/B3: 3.70098
  Sterimol/B4: 4.90171  Sterimol/L: 13.8268 
 
 Surface and Volume Properties
  Accessible surface: 420.435  Positive charged surface: 287.004  Negative charged surface: 133.43  Volume: 218.125
  Hydrophobic surface: 261.474  Hydrophilic surface: 158.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02255035
NCID-ZINC01602156