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CHEMDIV-ZINC00350262

 MMsINC code: MMs00849579
Type: Neutral
Formula: C15H14BrN5
SMILES:   Brc1cc(ccc1)CNc1nc(n(n1)-c1ccccc1)N
InChI:   InChI=1/C15H14BrN5/c16-12-6-4-5-11(9-12)10-18-15-19-14(17)21(20-15)13-7-2-1-3-8-13/h1-9H,10H2,(H3,17,18,19,20)

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Potential Energy
Epot(MMFF94)=51.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.216 g/mol  logS: -5.28036  SlogP: 3.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512501  Sterimol/B1: 3.35888  Sterimol/B2: 3.98641  Sterimol/B3: 4.76527
  Sterimol/B4: 5.83236  Sterimol/L: 17.3048 
 
 Surface and Volume Properties
  Accessible surface: 564.907  Positive charged surface: 286.543  Negative charged surface: 278.364  Volume: 289.375
  Hydrophobic surface: 441.04  Hydrophilic surface: 123.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.