MMsINC Database Search


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MMsINC code: MMs02137639

Type: Neutral
Formula: C₁₆H₁₄F₃NO

SMILES:

FC(F)(F)c1cccnc1Oc1c2c(CCC2)c(cc1)C

InChI:

InChI=1/C16H14F3NO/c1-10-7-8-14(12-5-2-4-11(10)12)21-15-13(16(17,18)19)6-3-9-20-15/h3,6-9H,2,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3677 kcal/mol

Physical Properties
Molecular Weight: 293.288 g/mol	logS: -4.79875	SlogP: 5.00126	Reactive groups: 0

Topological Properties
Globularity: 0.179415	Sterimol/B1: 3.30915	Sterimol/B2: 4.32377	Sterimol/B3: 4.4032
Sterimol/B4: 6.21086	Sterimol/L: 13.1263

Surface and Volume Properties
Accessible surface: 493.507	Positive charged surface: 274.597	Negative charged surface: 218.91	Volume: 258.75
Hydrophobic surface: 395.987	Hydrophilic surface: 97.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.