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CHEMDIV-ZINC06920262

 MMsINC code: MMs01063321
Type: Neutral
Formula: C15H12BrN3O
SMILES:   Brc1c(n[nH]c1NC(=O)c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C15H12BrN3O/c1-9-13(16)14(19-18-9)17-15(20)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=64.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -5.38383  SlogP: 3.88612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274495  Sterimol/B1: 2.16711  Sterimol/B2: 2.51196  Sterimol/B3: 4.22205
  Sterimol/B4: 4.46622  Sterimol/L: 16.9689 
 
 Surface and Volume Properties
  Accessible surface: 514.565  Positive charged surface: 226.625  Negative charged surface: 276.868  Volume: 272.125
  Hydrophobic surface: 434.625  Hydrophilic surface: 79.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.