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NCID-ZINC01679770

 MMsINC code: MMs02314298
Type: Neutral
Formula: C10H17N3S
SMILES:   S(CCCC)c1nc(NC)c(cn1)C
InChI:   InChI=1/C10H17N3S/c1-4-5-6-14-10-12-7-8(2)9(11-3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=1.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.333 g/mol  logS: -3.22327  SlogP: 2.71892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197715  Sterimol/B1: 2.37562  Sterimol/B2: 2.51256  Sterimol/B3: 4.13721
  Sterimol/B4: 4.59111  Sterimol/L: 14.9387 
 
 Surface and Volume Properties
  Accessible surface: 471.938  Positive charged surface: 363.658  Negative charged surface: 108.28  Volume: 220.5
  Hydrophobic surface: 367.168  Hydrophilic surface: 104.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.