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MAYBRIDGE-ZINC00124082

 MMsINC code: MMs02135854
Type: Neutral
Formula: C13H8Cl2N4O
SMILES:   Clc1cc(Cl)ccc1-c1noc(c1)-c1nc(ncc1)N
InChI:   InChI=1/C13H8Cl2N4O/c14-7-1-2-8(9(15)5-7)11-6-12(20-19-11)10-3-4-17-13(16)18-10/h1-6H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=32.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.14 g/mol  logS: -5.48445  SlogP: 3.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000391182  Sterimol/B1: 2.1089  Sterimol/B2: 2.27474  Sterimol/B3: 2.73997
  Sterimol/B4: 6.4653  Sterimol/L: 15.8596 
 
 Surface and Volume Properties
  Accessible surface: 498.5  Positive charged surface: 239.204  Negative charged surface: 259.296  Volume: 251.25
  Hydrophobic surface: 365.987  Hydrophilic surface: 132.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.