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PUBCHEM-ZINC05297309

 MMsINC code: MMs03235029
Type: Neutral
Formula: C17H11Cl3N4O
SMILES:   Clc1c(cccc1Cl)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(Cl)cc1
InChI:   InChI=1/C17H11Cl3N4O/c18-12-6-4-10(5-7-12)14-8-15(23-22-14)17(25)24-21-9-11-2-1-3-13(19)16(11)20/h1-9H,(H,22,23)(H,24,25)/b21-9+

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Potential Energy
Epot(MMFF94)=96.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.661 g/mol  logS: -6.72516  SlogP: 4.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99262e-07  Sterimol/B1: 2.09877  Sterimol/B2: 2.1013  Sterimol/B3: 3.04846
  Sterimol/B4: 6.0016  Sterimol/L: 21.3207 
 
 Surface and Volume Properties
  Accessible surface: 607.928  Positive charged surface: 251.049  Negative charged surface: 356.879  Volume: 328.75
  Hydrophobic surface: 484.181  Hydrophilic surface: 123.747
 
 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.