MMsINC Database Search


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MMsINC code: MMs01666177

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)NC(C)C)ccc1

InChI:

InChI=1/C16H16F3N3O/c1-10(2)21-15(23)13-7-4-8-20-14(13)22-12-6-3-5-11(9-12)16(17,18)19/h3-10H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9147 kcal/mol

Physical Properties
Molecular Weight: 323.318 g/mol	logS: -3.91542	SlogP: 4.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0492158	Sterimol/B1: 2.42873	Sterimol/B2: 4.10072	Sterimol/B3: 4.43307
Sterimol/B4: 6.79466	Sterimol/L: 15.5166

Surface and Volume Properties
Accessible surface: 549.239	Positive charged surface: 295.277	Negative charged surface: 253.962	Volume: 283.375
Hydrophobic surface: 361.742	Hydrophilic surface: 187.497

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