MMsINC Database Search


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MMsINC code: MMs02193031

Type: Tautomer
Formula: C₂₀H₁₄F₃N₅O

SMILES:

FC(F)(F)c1n(ncc1C(=O)N\N=C/c1c2c([nH]c1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H14F3N5O/c21-20(22,23)18-16(12-26-28(18)14-6-2-1-3-7-14)19(29)27-25-11-13-10-24-17-9-5-4-8-15(13)17/h1-12,24H,(H,27,29)/b25-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.928 kcal/mol

Physical Properties
Molecular Weight: 397.36 g/mol	logS: -5.19143	SlogP: 4.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0170491	Sterimol/B1: 2.66635	Sterimol/B2: 3.27377	Sterimol/B3: 3.43325
Sterimol/B4: 5.86233	Sterimol/L: 19.399

Surface and Volume Properties
Accessible surface: 613.263	Positive charged surface: 294.368	Negative charged surface: 313.176	Volume: 338.375
Hydrophobic surface: 409.566	Hydrophilic surface: 203.697

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

search links for this molecule:

Parent related molecule:

MMs02193030
NANOSIN-ZINC00753009