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CHEMDIV-ZINC04201231

 MMsINC code: MMs00932463
Type: Neutral
Formula: C17H16BrN3O2
SMILES:   Brc1ccc(cc1)C1(O)N(N=C(C1)CC)C(=O)c1cccnc1
InChI:   InChI=1/C17H16BrN3O2/c1-2-15-10-17(23,13-5-7-14(18)8-6-13)21(20-15)16(22)12-4-3-9-19-11-12/h3-9,11,23H,2,10H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.238 g/mol  logS: -3.65652  SlogP: 3.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166797  Sterimol/B1: 2.61394  Sterimol/B2: 3.80341  Sterimol/B3: 4.95144
  Sterimol/B4: 8.49394  Sterimol/L: 14.3529 
 
 Surface and Volume Properties
  Accessible surface: 558.799  Positive charged surface: 311.022  Negative charged surface: 247.777  Volume: 313.375
  Hydrophobic surface: 465.678  Hydrophilic surface: 93.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.