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IFLAB-ZINC05255939

 MMsINC code: MMs02085679
Type: Neutral
Formula: C14H16ClF3N6
SMILES:   Clc1ccc(cc1Nc1nc(nc(n1)NCC)NCC)C(F)(F)F
InChI:   InChI=1/C14H16ClF3N6/c1-3-19-11-22-12(20-4-2)24-13(23-11)21-10-7-8(14(16,17)18)5-6-9(10)15/h5-7H,3-4H2,1-2H3,(H3,19,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.771 g/mol  logS: -5.91392  SlogP: 4.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510505  Sterimol/B1: 2.03932  Sterimol/B2: 3.09019  Sterimol/B3: 4.20565
  Sterimol/B4: 10.4441  Sterimol/L: 15.2322 
 
 Surface and Volume Properties
  Accessible surface: 571.226  Positive charged surface: 323.421  Negative charged surface: 247.805  Volume: 304.125
  Hydrophobic surface: 323.577  Hydrophilic surface: 247.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.