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MAYBRIDGE-ZINC04334798

 MMsINC code: MMs02167867
Type: Neutral
Formula: C18H18F3N5O
SMILES:   FC(F)(F)c1ccc(cc1)-c1n2N=C(N3CC(OC(C3)C)C)C=Cc2nn1
InChI:   InChI=1/C18H18F3N5O/c1-11-9-25(10-12(2)27-11)16-8-7-15-22-23-17(26(15)24-16)13-3-5-14(6-4-13)18(19,20)21/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=109.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.37 g/mol  logS: -5.29881  SlogP: 3.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545036  Sterimol/B1: 2.16883  Sterimol/B2: 3.11469  Sterimol/B3: 4.09123
  Sterimol/B4: 9.67697  Sterimol/L: 15.4882 
 
 Surface and Volume Properties
  Accessible surface: 588.897  Positive charged surface: 299.605  Negative charged surface: 289.292  Volume: 325.375
  Hydrophobic surface: 362.285  Hydrophilic surface: 226.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.