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CHEMDIV-ZINC06866109

 MMsINC code: MMs01048361
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc(ccc1NC(=O)NCc1noc2c1cc(cc2)C)C
InChI:   InChI=1/C17H16ClN3O2/c1-10-4-6-16-12(7-10)15(21-23-16)9-19-17(22)20-14-5-3-11(2)8-13(14)18/h3-8H,9H2,1-2H3,(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=49.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -5.52417  SlogP: 4.68614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460629  Sterimol/B1: 2.02768  Sterimol/B2: 4.01493  Sterimol/B3: 4.08615
  Sterimol/B4: 7.34819  Sterimol/L: 17.8536 
 
 Surface and Volume Properties
  Accessible surface: 591.147  Positive charged surface: 309.743  Negative charged surface: 276.907  Volume: 299.75
  Hydrophobic surface: 502.351  Hydrophilic surface: 88.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.