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ASINEX-ZINC04503309

 MMsINC code: MMs00344755
Type: Neutral
Formula: C16H12Cl2N4O
SMILES:   Clc1cc(N=Nc2c(nn(c2O)-c2ccccc2)C)ccc1Cl
InChI:   InChI=1/C16H12Cl2N4O/c1-10-15(20-19-11-7-8-13(17)14(18)9-11)16(23)22(21-10)12-5-3-2-4-6-12/h2-9,23H,1H3/b20-19+

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Potential Energy
Epot(MMFF94)=100.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.205 g/mol  logS: -5.16287  SlogP: 5.60852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166261  Sterimol/B1: 2.22772  Sterimol/B2: 2.53086  Sterimol/B3: 2.98442
  Sterimol/B4: 8.09292  Sterimol/L: 18.0299 
 
 Surface and Volume Properties
  Accessible surface: 575.684  Positive charged surface: 256.339  Negative charged surface: 319.345  Volume: 301.5
  Hydrophobic surface: 533.213  Hydrophilic surface: 42.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.