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CHEMSTAR-ZINC04122570

 MMsINC code: MMs01107206
Type: Neutral
Formula: C15H14BrClN2O2
SMILES:   Brc1ccc(nc1C)NC(=O)c1cc(Cl)c(OCC)cc1
InChI:   InChI=1/C15H14BrClN2O2/c1-3-21-13-6-4-10(8-12(13)17)15(20)19-14-7-5-11(16)9(2)18-14/h4-8H,3H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=73.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.646 g/mol  logS: -4.92365  SlogP: 4.45692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685671  Sterimol/B1: 2.41086  Sterimol/B2: 2.42787  Sterimol/B3: 4.07789
  Sterimol/B4: 5.3408  Sterimol/L: 18.8656 
 
 Surface and Volume Properties
  Accessible surface: 567.666  Positive charged surface: 274.377  Negative charged surface: 293.29  Volume: 296.125
  Hydrophobic surface: 493.1  Hydrophilic surface: 74.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.