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CHEMBRIDGE-ZINC02866252

 MMsINC code: MMs00729552
Type: Neutral
Formula: C19H16BrN3O
SMILES:   Brc1ccc(NC(=O)c2cccnc2NCc2ccccc2)cc1
InChI:   InChI=1/C19H16BrN3O/c20-15-8-10-16(11-9-15)23-19(24)17-7-4-12-21-18(17)22-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=78.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.261 g/mol  logS: -5.06274  SlogP: 4.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777564  Sterimol/B1: 3.60614  Sterimol/B2: 3.64041  Sterimol/B3: 3.65608
  Sterimol/B4: 9.91861  Sterimol/L: 14.4133 
 
 Surface and Volume Properties
  Accessible surface: 620.017  Positive charged surface: 326.582  Negative charged surface: 293.436  Volume: 331.125
  Hydrophobic surface: 567.06  Hydrophilic surface: 52.957
 
 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.