MMsINC Database Search


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MMsINC code: MMs02613111

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(NC(=O)NC(C)(C)c2ccncc2)cc1

InChI:

InChI=1/C16H16F3N3O2/c1-15(2,11-7-9-20-10-8-11)22-14(23)21-12-3-5-13(6-4-12)24-16(17,18)19/h3-10H,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5366 kcal/mol

Physical Properties
Molecular Weight: 339.317 g/mol	logS: -3.7817	SlogP: 4.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0364338	Sterimol/B1: 2.08114	Sterimol/B2: 3.08799	Sterimol/B3: 4.86137
Sterimol/B4: 5.54368	Sterimol/L: 18.4264

Surface and Volume Properties
Accessible surface: 548.864	Positive charged surface: 303.631	Negative charged surface: 245.232	Volume: 292.375
Hydrophobic surface: 345.696	Hydrophilic surface: 203.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.