MMsINC Database Search


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MMsINC code: MMs01605234

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₂

SMILES:

FC(F)(F)C1(NC(=O)n2c(nc3c2cccc3)C1)c1ccc(OC)cc1

InChI:

InChI=1/C18H14F3N3O2/c1-26-12-8-6-11(7-9-12)17(18(19,20)21)10-15-22-13-4-2-3-5-14(13)24(15)16(25)23-17/h2-9H,10H2,1H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.173 kcal/mol

Physical Properties
Molecular Weight: 361.323 g/mol	logS: -4.84408	SlogP: 4.34787	Reactive groups: 0

Topological Properties
Globularity: 0.0465246	Sterimol/B1: 2.27826	Sterimol/B2: 3.45983	Sterimol/B3: 4.7135
Sterimol/B4: 5.15418	Sterimol/L: 17.8092

Surface and Volume Properties
Accessible surface: 545.984	Positive charged surface: 289.473	Negative charged surface: 256.511	Volume: 299.875
Hydrophobic surface: 387.95	Hydrophilic surface: 158.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.