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PUBCHEM-ZINC02550204

 MMsINC code: MMs02899624
Type: Neutral
Formula: C16H11BrClN3O2
SMILES:   Brc1ccc(nc1)NC(=O)c1c(noc1C)-c1ccccc1Cl
InChI:   InChI=1/C16H11BrClN3O2/c1-9-14(16(22)20-13-7-6-10(17)8-19-13)15(21-23-9)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=74.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.64 g/mol  logS: -5.58759  SlogP: 4.71322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160663  Sterimol/B1: 2.34679  Sterimol/B2: 3.45591  Sterimol/B3: 4.32712
  Sterimol/B4: 9.94704  Sterimol/L: 14.5272 
 
 Surface and Volume Properties
  Accessible surface: 578.59  Positive charged surface: 239.185  Negative charged surface: 339.405  Volume: 306.25
  Hydrophobic surface: 517.221  Hydrophilic surface: 61.369
 
 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.