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IFLAB-ZINC04479236

 MMsINC code: MMs02052715
Type: Neutral
Formula: C20H16ClFN4O
SMILES:   Clc1cccc(F)c1CN1C=Nc2n(ncc2C1=O)-c1cccc(C)c1C
InChI:   InChI=1/C20H16ClFN4O/c1-12-5-3-8-18(13(12)2)26-19-14(9-24-26)20(27)25(11-23-19)10-15-16(21)6-4-7-17(15)22/h3-9,11H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.826 g/mol  logS: -5.87847  SlogP: 4.86384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571552  Sterimol/B1: 3.75502  Sterimol/B2: 3.76489  Sterimol/B3: 4.84516
  Sterimol/B4: 5.05642  Sterimol/L: 16.8215 
 
 Surface and Volume Properties
  Accessible surface: 592.914  Positive charged surface: 328.53  Negative charged surface: 264.384  Volume: 340.125
  Hydrophobic surface: 527.441  Hydrophilic surface: 65.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.