MMsINC Database Search


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MMsINC code: MMs00202332

Type: Neutral
Formula: C₁₁H₈F₃N₃O

SMILES:

FC(F)(F)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H8F3N3O/c12-11(13,14)10(18)17-16-6-7-5-15-9-4-2-1-3-8(7)9/h1-6,15H,(H,17,18)/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5712 kcal/mol

Physical Properties
Molecular Weight: 255.199 g/mol	logS: -3.14314	SlogP: 2.6002	Reactive groups: 0

Topological Properties
Globularity: 0.00919815	Sterimol/B1: 2.53436	Sterimol/B2: 2.63637	Sterimol/B3: 2.63975
Sterimol/B4: 7.10622	Sterimol/L: 13.582

Surface and Volume Properties
Accessible surface: 440.106	Positive charged surface: 182.294	Negative charged surface: 251.969	Volume: 203
Hydrophobic surface: 201.617	Hydrophilic surface: 238.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.