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CHEMDIV-ZINC04939306

 MMsINC code: MMs00971869
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)NC(C(O)=O)C)cc1
InChI:   InChI=1/C17H14BrN3O2/c1-10(16(22)23)19-17-20-14-8-7-12(18)9-13(14)15(21-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,23)(H,19,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -6.34124  SlogP: 3.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582271  Sterimol/B1: 2.03598  Sterimol/B2: 4.27129  Sterimol/B3: 4.92959
  Sterimol/B4: 6.70705  Sterimol/L: 15.1481 
 
 Surface and Volume Properties
  Accessible surface: 569.861  Positive charged surface: 277.215  Negative charged surface: 284.942  Volume: 305
  Hydrophobic surface: 409.723  Hydrophilic surface: 160.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00971870
CHEMDIV-ZINC04939306