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IFLAB-ZINC04354920

 MMsINC code: MMs02046108
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1OC
InChI:   InChI=1/C19H16ClN5O/c1-12-3-6-14(7-4-12)25-19-15(10-23-25)18(21-11-22-19)24-13-5-8-17(26-2)16(20)9-13/h3-11H,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=111.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -6.243  SlogP: 4.52952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187467  Sterimol/B1: 2.77777  Sterimol/B2: 3.85138  Sterimol/B3: 3.9754
  Sterimol/B4: 5.50423  Sterimol/L: 20.5249 
 
 Surface and Volume Properties
  Accessible surface: 622.237  Positive charged surface: 386.865  Negative charged surface: 229.422  Volume: 333.25
  Hydrophobic surface: 542.793  Hydrophilic surface: 79.444
 
 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.