MMsINC Database Search


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

MMsINC code: MMs03436618

Type: Neutral
Formula: C₂₁H₁₆F₂N₅O₂+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1ccc
(F)cc1

InChI:

InChI=1/C21H15F2N5O2/c1-25-18-17(19(29)26(2)21(25)30)27-11-16(12-3-5-13(22)6-4-12)28(20(27)24-18)15-9-7-14(23)8-10-15/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.478 kcal/mol

Physical Properties
Molecular Weight: 408.388 g/mol	logS: -6.15983	SlogP: 3.1311	Reactive groups: 0

Topological Properties
Globularity: 0.034089	Sterimol/B1: 3.34258	Sterimol/B2: 3.42295	Sterimol/B3: 3.4852
Sterimol/B4: 8.68494	Sterimol/L: 15.9084

Surface and Volume Properties
Accessible surface: 617.173	Positive charged surface: 392.918	Negative charged surface: 224.255	Volume: 352
Hydrophobic surface: 485.43	Hydrophilic surface: 131.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.