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IFLAB-ZINC01015766

 MMsINC code: MMs01982907
Type: Neutral
Formula: C8H15N5S
SMILES:   Sc1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C8H15N5S/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-62.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.309 g/mol  logS: -3.84795  SlogP: 1.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491137  Sterimol/B1: 2.5816  Sterimol/B2: 3.16107  Sterimol/B3: 3.34948
  Sterimol/B4: 6.61279  Sterimol/L: 14.3234 
 
 Surface and Volume Properties
  Accessible surface: 459.554  Positive charged surface: 316.024  Negative charged surface: 143.53  Volume: 206.125
  Hydrophobic surface: 238.387  Hydrophilic surface: 221.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.