MMsINC Database Search


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MMsINC code: MMs00477331

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16F3N3O/c1-11(17-23-14-7-2-3-8-15(14)24-17)22-16(25)10-12-5-4-6-13(9-12)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,25)(H,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8096 kcal/mol

Physical Properties
Molecular Weight: 347.34 g/mol	logS: -4.99566	SlogP: 4.40857	Reactive groups: 0

Topological Properties
Globularity: 0.0590557	Sterimol/B1: 2.13211	Sterimol/B2: 3.61814	Sterimol/B3: 3.70134
Sterimol/B4: 6.45919	Sterimol/L: 18.6904

Surface and Volume Properties
Accessible surface: 598.094	Positive charged surface: 308.982	Negative charged surface: 289.112	Volume: 307.25
Hydrophobic surface: 403.425	Hydrophilic surface: 194.669

Pharmacophoric Properties
Hydrogen bond donors: 3	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.