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NCID-ZINC01602365

 MMsINC code: MMs02255228
Type: Neutral
Formula: C10H13N5S
SMILES:   s1nc2c(ncnc2NC2CCCCC2)n1
InChI:   InChI=1/C10H13N5S/c1-2-4-7(5-3-1)13-9-8-10(12-6-11-9)15-16-14-8/h6-7H,1-5H2,(H,11,12,13,15)

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Potential Energy
Epot(MMFF94)=34.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.315 g/mol  logS: -3.14085  SlogP: 2.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920885  Sterimol/B1: 2.49577  Sterimol/B2: 2.51384  Sterimol/B3: 4.02741
  Sterimol/B4: 5.97264  Sterimol/L: 13.2972 
 
 Surface and Volume Properties
  Accessible surface: 427.53  Positive charged surface: 331.351  Negative charged surface: 96.1784  Volume: 211.375
  Hydrophobic surface: 234.27  Hydrophilic surface: 193.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.