MMsINC Database Search


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MMsINC code: MMs00565617

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2NCc1ccc(OC)cc1

InChI:

InChI=1/C16H14F3N3O/c1-23-11-7-5-10(6-8-11)9-20-12-3-2-4-13-14(12)22-15(21-13)16(17,18)19/h2-8,20H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.761 kcal/mol

Physical Properties
Molecular Weight: 321.302 g/mol	logS: -4.30769	SlogP: 4.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0597086	Sterimol/B1: 2.79027	Sterimol/B2: 4.1114	Sterimol/B3: 4.66612
Sterimol/B4: 6.4668	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 555.249	Positive charged surface: 295.839	Negative charged surface: 259.409	Volume: 277.125
Hydrophobic surface: 380.939	Hydrophilic surface: 174.31

Pharmacophoric Properties
Hydrogen bond donors: 3	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.