MMsINC Database Search


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

MMsINC code: MMs02289960

Type: Neutral
Formula: C₁₇H₁₀F₃N₃O₄

SMILES:

FC(F)(F)c1cc2nc(C(O)=O)c(nc2cc1)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H10F3N3O4/c18-17(19,20)9-3-6-11-12(7-9)22-13(16(26)27)14(23-11)21-10-4-1-8(2-5-10)15(24)25/h1-7H,(H,21,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.457 kcal/mol

Physical Properties
Molecular Weight: 377.278 g/mol	logS: -3.76393	SlogP: 4.1001	Reactive groups: 0

Topological Properties
Globularity: 0.0151713	Sterimol/B1: 2.4757	Sterimol/B2: 2.9619	Sterimol/B3: 5.40899
Sterimol/B4: 6.27898	Sterimol/L: 16.2991

Surface and Volume Properties
Accessible surface: 563.995	Positive charged surface: 253.688	Negative charged surface: 310.306	Volume: 292.5
Hydrophobic surface: 219.109	Hydrophilic surface: 344.886

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02289961
NCID-ZINC01650210