MMsINC Database Search


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

MMsINC code: MMs03729006

Type: Neutral
Formula: C₁₆H₁₄F₂N₅O+

SMILES:

FC(F)Oc1ccccc1C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C16H13F2N5O/c17-14(18)24-12-8-4-1-5-9(12)13-21-15(19)22-16-20-10-6-2-3-7-11(10)23(13)16/h1-8,13-14H,(H3,19,20,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.2308 kcal/mol

Physical Properties
Molecular Weight: 330.318 g/mol	logS: -4.45173	SlogP: 2.8593	Reactive groups: 0

Topological Properties
Globularity: 0.197	Sterimol/B1: 2.42805	Sterimol/B2: 3.68742	Sterimol/B3: 6.30901
Sterimol/B4: 7.63669	Sterimol/L: 13.4125

Surface and Volume Properties
Accessible surface: 525.775	Positive charged surface: 325.291	Negative charged surface: 200.484	Volume: 283
Hydrophobic surface: 290.397	Hydrophilic surface: 235.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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.