MMsINC Database Search


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MMsINC code: MMs01902381

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccncc1)C(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C19H18F3N3O3/c1-12-3-4-15(9-13(12)2)28-11-17(26)25-18(27,19(20,21)22)10-16(24-25)14-5-7-23-8-6-14/h3-9,27H,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.278 kcal/mol

Physical Properties
Molecular Weight: 393.365 g/mol	logS: -4.46465	SlogP: 3.38464	Reactive groups: 0

Topological Properties
Globularity: 0.020118	Sterimol/B1: 3.3537	Sterimol/B2: 3.52511	Sterimol/B3: 4.18877
Sterimol/B4: 7.50033	Sterimol/L: 17.7962

Surface and Volume Properties
Accessible surface: 629.57	Positive charged surface: 356.028	Negative charged surface: 273.543	Volume: 338.625
Hydrophobic surface: 454.394	Hydrophilic surface: 175.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.