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ASINEX-ZINC04966186

 MMsINC code: MMs00415039
Type: Neutral
Formula: C16H17BrN4O
SMILES:   Brc1ccc(NC(=O)C2CCCN(C2)c2ncccn2)cc1
InChI:   InChI=1/C16H17BrN4O/c17-13-4-6-14(7-5-13)20-15(22)12-3-1-10-21(11-12)16-18-8-2-9-19-16/h2,4-9,12H,1,3,10-11H2,(H,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.243 g/mol  logS: -4.21257  SlogP: 3.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650052  Sterimol/B1: 2.45926  Sterimol/B2: 3.36106  Sterimol/B3: 3.98439
  Sterimol/B4: 7.91241  Sterimol/L: 17.817 
 
 Surface and Volume Properties
  Accessible surface: 569.417  Positive charged surface: 354.407  Negative charged surface: 215.01  Volume: 303.75
  Hydrophobic surface: 509.32  Hydrophilic surface: 60.097
 
 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.