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ASINEX-ZINC01372732

 MMsINC code: MMs00250754
Type: Neutral
Formula: C16H13BrN6O2
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C16H13BrN6O2/c17-11-7-5-10(6-8-11)16(25)19-13-4-2-1-3-12(13)15-20-22-23(21-15)9-14(18)24/h1-8H,9H2,(H2,18,24)(H,19,25)

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Potential Energy
Epot(MMFF94)=86.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.224 g/mol  logS: -5.25407  SlogP: 2.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302529  Sterimol/B1: 2.5024  Sterimol/B2: 2.96105  Sterimol/B3: 3.25076
  Sterimol/B4: 10.9845  Sterimol/L: 15.9832 
 
 Surface and Volume Properties
  Accessible surface: 603.328  Positive charged surface: 290.167  Negative charged surface: 313.161  Volume: 316.125
  Hydrophobic surface: 416.885  Hydrophilic surface: 186.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.