MMsINC Database Search


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MMsINC code: MMs01723986

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₃

SMILES:

FC(F)(F)CNC(=O)CN1C(=O)C(NC1=O)(CCc1ccccc1)C

InChI:

InChI=1/C16H18F3N3O3/c1-15(8-7-11-5-3-2-4-6-11)13(24)22(14(25)21-15)9-12(23)20-10-16(17,18)19/h2-6H,7-10H2,1H3,(H,20,23)(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9301 kcal/mol

Physical Properties
Molecular Weight: 357.332 g/mol	logS: -3.6484	SlogP: 2.02807	Reactive groups: 0

Topological Properties
Globularity: 0.0704279	Sterimol/B1: 2.33442	Sterimol/B2: 3.16827	Sterimol/B3: 4.74398
Sterimol/B4: 8.17707	Sterimol/L: 16.4537

Surface and Volume Properties
Accessible surface: 589.712	Positive charged surface: 300.487	Negative charged surface: 289.226	Volume: 306.25
Hydrophobic surface: 330.865	Hydrophilic surface: 258.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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.