MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01614262

Type: Tautomer
Formula: C₂₁H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\Nc2ncccn2)ccc1

InChI:

InChI=1/C21H13F3N4O2/c22-21(23,24)13-5-3-6-14(11-13)28-18(29)16-8-2-1-7-15(16)17(19(28)30)12-27-20-25-9-4-10-26-20/h1-12H,(H,25,26,27)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.884 kcal/mol

Physical Properties
Molecular Weight: 410.355 g/mol	logS: -6.1927	SlogP: 4.4469	Reactive groups: 0

Topological Properties
Globularity: 0.0474956	Sterimol/B1: 3.35428	Sterimol/B2: 3.3625	Sterimol/B3: 4.46152
Sterimol/B4: 9.11365	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 624.399	Positive charged surface: 308.063	Negative charged surface: 316.336	Volume: 342.125
Hydrophobic surface: 425.648	Hydrophilic surface: 198.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01614261
ENAMINE-ZINC05445806