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ENAMINE-ZINC03324767

 MMsINC code: MMs01372417
Type: Neutral
Formula: C21H16ClN3O3
SMILES:   Clc1cc(-n2nc(c3cc(cnc23)C(=O)c2cc(OC)ccc2O)C)ccc1
InChI:   InChI=1/C21H16ClN3O3/c1-12-17-8-13(20(27)18-10-16(28-2)6-7-19(18)26)11-23-21(17)25(24-12)15-5-3-4-14(22)9-15/h3-11,26H,1-2H3

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Potential Energy
Epot(MMFF94)=126.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.83 g/mol  logS: -6.17331  SlogP: 4.32752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636669  Sterimol/B1: 2.32599  Sterimol/B2: 3.71137  Sterimol/B3: 4.70822
  Sterimol/B4: 8.25049  Sterimol/L: 18.7272 
 
 Surface and Volume Properties
  Accessible surface: 649.995  Positive charged surface: 366.828  Negative charged surface: 277.932  Volume: 353.875
  Hydrophobic surface: 551.849  Hydrophilic surface: 98.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.