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ASINEX-ZINC00784762

 MMsINC code: MMs00163309
Type: Neutral
Formula: C17H16BrN3O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2C)cc1
InChI:   InChI=1/C17H16BrN3O2/c1-11-3-2-8-19-16(11)20-17(23)12-9-15(22)21(10-12)14-6-4-13(18)5-7-14/h2-8,12H,9-10H2,1H3,(H,19,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.238 g/mol  logS: -3.56863  SlogP: 3.14412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086689  Sterimol/B1: 3.53685  Sterimol/B2: 3.57351  Sterimol/B3: 3.97293
  Sterimol/B4: 6.4557  Sterimol/L: 17.1653 
 
 Surface and Volume Properties
  Accessible surface: 583.119  Positive charged surface: 310.479  Negative charged surface: 272.64  Volume: 312.75
  Hydrophobic surface: 506.579  Hydrophilic surface: 76.54
 
 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.