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NANOSIN-ZINC01511288

 MMsINC code: MMs02196932
Type: Neutral
Formula: C9H9ClN6S
SMILES:   Clc1nc(nc(Sc2nc(cc(n2)C)C)n1)N
InChI:   InChI=1/C9H9ClN6S/c1-4-3-5(2)13-8(12-4)17-9-15-6(10)14-7(11)16-9/h3H,1-2H3,(H2,11,14,15,16)

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Potential Energy
Epot(MMFF94)=-32.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.732 g/mol  logS: -5.68723  SlogP: 1.66524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010612  Sterimol/B1: 2.42755  Sterimol/B2: 2.51204  Sterimol/B3: 2.51309
  Sterimol/B4: 6.88492  Sterimol/L: 14.1187 
 
 Surface and Volume Properties
  Accessible surface: 450.263  Positive charged surface: 242.466  Negative charged surface: 207.797  Volume: 221.25
  Hydrophobic surface: 245.099  Hydrophilic surface: 205.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.