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ASINEX-ZINC00896265

 MMsINC code: MMs00211282
Type: Neutral
Formula: C17H16BrN3O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)Nc2nc(ccc2)C)cc1
InChI:   InChI=1/C17H16BrN3O2/c1-11-3-2-4-15(19-11)20-17(23)12-9-16(22)21(10-12)14-7-5-13(18)6-8-14/h2-8,12H,9-10H2,1H3,(H,19,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.238 g/mol  logS: -3.72155  SlogP: 3.14412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814436  Sterimol/B1: 2.19822  Sterimol/B2: 3.60222  Sterimol/B3: 3.79582
  Sterimol/B4: 8.16116  Sterimol/L: 16.8234 
 
 Surface and Volume Properties
  Accessible surface: 585.083  Positive charged surface: 306.484  Negative charged surface: 278.599  Volume: 312.375
  Hydrophobic surface: 505.284  Hydrophilic surface: 79.799
 
 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.