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IFLAB-ZINC04479123

 MMsINC code: MMs02052602
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)NCc2ccccc2)C3=O)ccc1
InChI:   InChI=1/C20H16ClN5O2/c21-15-7-4-8-16(9-15)26-19-17(11-24-26)20(28)25(13-23-19)12-18(27)22-10-14-5-2-1-3-6-14/h1-9,11,13H,10,12H2,(H,22,27)

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Potential Energy
Epot(MMFF94)=78.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.12167  SlogP: 3.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223417  Sterimol/B1: 3.39898  Sterimol/B2: 3.41311  Sterimol/B3: 5.42628
  Sterimol/B4: 5.82622  Sterimol/L: 20.849 
 
 Surface and Volume Properties
  Accessible surface: 664.324  Positive charged surface: 353.348  Negative charged surface: 310.976  Volume: 352
  Hydrophobic surface: 538.371  Hydrophilic surface: 125.953
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.