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PUBCHEM-ZINC05740438

 MMsINC code: MMs03368067
Type: Neutral
Formula: C8H7ClN6O2S
SMILES:   ClCCNC(Sc1ncnc2n(N=O)cnc12)=O
InChI:   InChI=1/C8H7ClN6O2S/c9-1-2-10-8(16)18-7-5-6(11-3-12-7)15(14-17)4-13-5/h3-4H,1-2H2,(H,10,16)

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Potential Energy
Epot(MMFF94)=49.8978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.703 g/mol  logS: -4.23176  SlogP: 1.3963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00812791  Sterimol/B1: 2.374  Sterimol/B2: 2.37613  Sterimol/B3: 2.53563
  Sterimol/B4: 5.94499  Sterimol/L: 17.3092 
 
 Surface and Volume Properties
  Accessible surface: 466.827  Positive charged surface: 243.211  Negative charged surface: 223.615  Volume: 219.625
  Hydrophobic surface: 234.473  Hydrophilic surface: 232.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.