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PUBCHEM-ZINC02522189

 MMsINC code: MMs02893275
Type: Neutral
Formula: C16H10Cl2FN3O
SMILES:   Clc1ccccc1C(=O)c1cnn(c1N)-c1cc(Cl)c(F)cc1
InChI:   InChI=1/C16H10Cl2FN3O/c17-12-4-2-1-3-10(12)15(23)11-8-21-22(16(11)20)9-5-6-14(19)13(18)7-9/h1-8H,20H2

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Potential Energy
Epot(MMFF94)=105.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.18 g/mol  logS: -5.4073  SlogP: 4.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480171  Sterimol/B1: 2.2943  Sterimol/B2: 3.89176  Sterimol/B3: 4.44837
  Sterimol/B4: 5.42114  Sterimol/L: 16.6419 
 
 Surface and Volume Properties
  Accessible surface: 537.179  Positive charged surface: 212.56  Negative charged surface: 324.619  Volume: 288.75
  Hydrophobic surface: 458.946  Hydrophilic surface: 78.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.