MMsINC Database Search


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MMsINC code: MMs02005997

Type: Neutral
Formula: C₁₁H₈F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N2C(N)=CC(=O)NC2=O)ccc1

InChI:

InChI=1/C11H8F3N3O2/c12-11(13,14)6-2-1-3-7(4-6)17-8(15)5-9(18)16-10(17)19/h1-5H,15H2,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3229 kcal/mol

Physical Properties
Molecular Weight: 271.198 g/mol	logS: -3.23359	SlogP: 1.8732	Reactive groups: 0

Topological Properties
Globularity: 0.209549	Sterimol/B1: 2.39823	Sterimol/B2: 2.96572	Sterimol/B3: 4.98439
Sterimol/B4: 5.79081	Sterimol/L: 13.0375

Surface and Volume Properties
Accessible surface: 423.925	Positive charged surface: 185.671	Negative charged surface: 238.254	Volume: 208.25
Hydrophobic surface: 148.216	Hydrophilic surface: 275.709

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.