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ENAMINE-ZINC02638150

 MMsINC code: MMs01267050
Type: Tautomer
Formula: C17H13BrF3N7
SMILES:   Brc1ccc(cc1)-c1nc2n(nc(c2c(c1)C(F)(F)F)C)CCc1[nH]nnn1
InChI:   InChI=1/C17H13BrF3N7/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,(H,23,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.238 g/mol  logS: -6.00781  SlogP: 4.52169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405011  Sterimol/B1: 1.969  Sterimol/B2: 2.80809  Sterimol/B3: 2.9815
  Sterimol/B4: 11.4085  Sterimol/L: 15.2427 
 
 Surface and Volume Properties
  Accessible surface: 623.169  Positive charged surface: 235.501  Negative charged surface: 343.19  Volume: 338.125
  Hydrophobic surface: 428.447  Hydrophilic surface: 194.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs01267049
ENAMINE-ZINC02638150