MMsINC Database Search


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

MMsINC code: MMs02609641

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2nc3c(cc2)cncc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2221 kcal/mol

Physical Properties
Molecular Weight: 317.27 g/mol	logS: -3.89474	SlogP: 4.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0191157	Sterimol/B1: 2.13088	Sterimol/B2: 2.69894	Sterimol/B3: 3.96394
Sterimol/B4: 6.19771	Sterimol/L: 15.9658

Surface and Volume Properties
Accessible surface: 514.8	Positive charged surface: 257.147	Negative charged surface: 251.822	Volume: 264.5
Hydrophobic surface: 330.917	Hydrophilic surface: 183.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.