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IFLAB-ZINC05255982

 MMsINC code: MMs02085708
Type: Neutral
Formula: C10H15N7S
SMILES:   s1ccnc1Nc1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C10H15N7S/c1-3-11-7-14-8(12-4-2)16-9(15-7)17-10-13-5-6-18-10/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-61.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.345 g/mol  logS: -3.59445  SlogP: 1.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164049  Sterimol/B1: 2.04452  Sterimol/B2: 2.37467  Sterimol/B3: 2.3764
  Sterimol/B4: 9.54403  Sterimol/L: 14.5872 
 
 Surface and Volume Properties
  Accessible surface: 502.453  Positive charged surface: 376.614  Negative charged surface: 125.839  Volume: 243.875
  Hydrophobic surface: 296.192  Hydrophilic surface: 206.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.