MMsINC Database Search


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

MMsINC code: MMs00397656

Type: Ionized
Formula: C₁₉H₁₉F₃N₅O₂+

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18F3N5O2/c20-19(21,22)14-3-6-18-17(11-14)23-24-26(18)15-7-9-25(10-8-15)12-13-1-4-16(5-2-13)27(28)29/h1-6,11,15H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9177 kcal/mol

Physical Properties
Molecular Weight: 406.388 g/mol	logS: -5.09123	SlogP: 3.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0669674	Sterimol/B1: 2.63417	Sterimol/B2: 4.02261	Sterimol/B3: 4.47713
Sterimol/B4: 4.91097	Sterimol/L: 19.695

Surface and Volume Properties
Accessible surface: 637.428	Positive charged surface: 297.448	Negative charged surface: 339.981	Volume: 347.375
Hydrophobic surface: 385.248	Hydrophilic surface: 252.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00397655
ASINEX-ZINC04895289