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ENAMINE-ZINC02638150

 MMsINC code: MMs01267049
Type: Neutral
Formula: C17H12BrF3N7-
SMILES:   Brc1ccc(cc1)-c1nc2n(nc(c2c(c1)C(F)(F)F)C)CCc1nnn[n-]1
InChI:   InChI=1/C17H12BrF3N7/c1-9-15-12(17(19,20)21)8-13(10-2-4-11(18)5-3-10)22-16(15)28(25-9)7-6-14-23-26-27-24-14/h2-5,8H,6-7H2,1H3/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.23 g/mol  logS: -6.0322  SlogP: 4.15079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04378  Sterimol/B1: 2.82591  Sterimol/B2: 3.20432  Sterimol/B3: 3.72077
  Sterimol/B4: 10.6979  Sterimol/L: 15.5476 
 
 Surface and Volume Properties
  Accessible surface: 615.752  Positive charged surface: 211.817  Negative charged surface: 393.862  Volume: 338.625
  Hydrophobic surface: 390.274  Hydrophilic surface: 225.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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


MMs01267050
ENAMINE-ZINC02638150