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CHEMBRIDGE-ZINC00674323

 MMsINC code: MMs00639407
Type: Neutral
Formula: C19H15BrF3N5O
SMILES:   Brc1ccc(nc1)NC(=O)c1nn2c(NC(CC2C(F)(F)F)c2ccccc2)c1
InChI:   InChI=1/C19H15BrF3N5O/c20-12-6-7-16(24-10-12)26-18(29)14-9-17-25-13(11-4-2-1-3-5-11)8-15(19(21,22)23)28(17)27-14/h1-7,9-10,13,15,25H,8H2,(H,24,26,29)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.261 g/mol  logS: -5.29057  SlogP: 5.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291059  Sterimol/B1: 3.04065  Sterimol/B2: 3.22823  Sterimol/B3: 3.8611
  Sterimol/B4: 6.80473  Sterimol/L: 21.2592 
 
 Surface and Volume Properties
  Accessible surface: 662.057  Positive charged surface: 303.72  Negative charged surface: 358.337  Volume: 359
  Hydrophobic surface: 476.702  Hydrophilic surface: 185.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.