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CHEMBRIDGE-ZINC04819234

MMsINC code: MMs00791261

Type: Tautomer
Formula: C15H13BrN2O
SMILES:   Brc1ccc(N\C(=C/C(=O)c2cccnc2)\C)cc1
InChI:   InChI=1/C15H13BrN2O/c1-11(18-14-6-4-13(16)5-7-14)9-15(19)12-3-2-8-17-10-12/h2-10,18H,1H3/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.186 g/mol  logS: -3.69157  SlogP: 4.0427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832096  Sterimol/B1: 1.99519  Sterimol/B2: 2.26817  Sterimol/B3: 5.4383
  Sterimol/B4: 5.67218  Sterimol/L: 16.5122 
 
 Surface and Volume Properties
  Accessible surface: 511.63  Positive charged surface: 266.112  Negative charged surface: 245.518  Volume: 267.125
  Hydrophobic surface: 454.731  Hydrophilic surface: 56.899
 
 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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MMs00791260
CHEMBRIDGE-ZINC04819234