MMsINC Database Search


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MMsINC code: MMs02097465

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(Oc2ccccc2)c1)-c1ncccc1

InChI:

InChI=1/C16H10F3N3O/c17-16(18,19)13-10-14(23-11-6-2-1-3-7-11)22-15(21-13)12-8-4-5-9-20-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.98 kcal/mol

Physical Properties
Molecular Weight: 317.27 g/mol	logS: -4.9875	SlogP: 4.6612	Reactive groups: 0

Topological Properties
Globularity: 0.0908019	Sterimol/B1: 3.51087	Sterimol/B2: 3.67688	Sterimol/B3: 6.00325
Sterimol/B4: 6.45703	Sterimol/L: 12.6609

Surface and Volume Properties
Accessible surface: 518.157	Positive charged surface: 253.674	Negative charged surface: 264.483	Volume: 268.5
Hydrophobic surface: 374.248	Hydrophilic surface: 143.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.