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CHEMBRIDGE-ZINC02872869

 MMsINC code: MMs00730775
Type: Neutral
Formula: C15H14BrClN2O2
SMILES:   Brc1cc(Cl)c(OCC(=O)NC(C)c2ccncc2)cc1
InChI:   InChI=1/C15H14BrClN2O2/c1-10(11-4-6-18-7-5-11)19-15(20)9-21-14-3-2-12(16)8-13(14)17/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=66.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.646 g/mol  logS: -4.26948  SlogP: 3.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468676  Sterimol/B1: 2.26954  Sterimol/B2: 3.23796  Sterimol/B3: 4.97042
  Sterimol/B4: 6.18254  Sterimol/L: 17.9235 
 
 Surface and Volume Properties
  Accessible surface: 574.331  Positive charged surface: 288.544  Negative charged surface: 285.788  Volume: 298.125
  Hydrophobic surface: 496.321  Hydrophilic surface: 78.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.