MMsINC Database Search


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MMsINC code: MMs02629749

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)Oc1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C16H11F3N2O/c17-16(18,19)22-13-7-5-12(6-8-13)20-9-11-10-21-15-4-2-1-3-14(11)15/h1-10,21H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3143 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.78885	SlogP: 5.237	Reactive groups: 0

Topological Properties
Globularity: 0.025549	Sterimol/B1: 2.54315	Sterimol/B2: 2.73862	Sterimol/B3: 3.47819
Sterimol/B4: 6.7586	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 512.51	Positive charged surface: 228.252	Negative charged surface: 278.415	Volume: 262
Hydrophobic surface: 331.537	Hydrophilic surface: 180.973

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

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Ions/Tautomers related molecules: no related molecules available.