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CHEMDIV-ZINC00973623

 MMsINC code: MMs00860720
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1ccc(cc1)-c1nn(-c2ccccc2)c(NC(=O)C)c1
InChI:   InChI=1/C17H14BrN3O/c1-12(22)19-17-11-16(13-7-9-14(18)10-8-13)20-21(17)15-5-3-2-4-6-15/h2-11H,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=95.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.54507  SlogP: 4.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204115  Sterimol/B1: 2.44309  Sterimol/B2: 2.49322  Sterimol/B3: 3.04758
  Sterimol/B4: 9.68947  Sterimol/L: 16.4422 
 
 Surface and Volume Properties
  Accessible surface: 565.375  Positive charged surface: 246.676  Negative charged surface: 318.699  Volume: 300.875
  Hydrophobic surface: 514.028  Hydrophilic surface: 51.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.