MMsINC Database Search


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MMsINC code: MMs01816799

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1-c1ccccc1)-c1cc(CC)c(OC)cc1O)N

InChI:

InChI=1/C20H18F3N3O2/c1-3-11-9-13(14(27)10-15(11)28-2)17-16(12-7-5-4-6-8-12)18(20(21,22)23)26-19(24)25-17/h4-10,27H,3H2,1-2H3,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1003 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -7.00551	SlogP: 4.99967	Reactive groups: 0

Topological Properties
Globularity: 0.203902	Sterimol/B1: 2.11607	Sterimol/B2: 5.15588	Sterimol/B3: 6.93924
Sterimol/B4: 7.01911	Sterimol/L: 14.7694

Surface and Volume Properties
Accessible surface: 595.779	Positive charged surface: 378.456	Negative charged surface: 214.203	Volume: 342
Hydrophobic surface: 347.443	Hydrophilic surface: 248.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.