MMsINC Database Search


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

MMsINC code: MMs00051265

Type: Neutral
Formula: C₁₄H₁₄F₄N₃+

SMILES:

Fc1c2nc(cc(N3CC[NH2+]CC3)c2ccc1)C(F)(F)F

InChI:

InChI=1/C14H13F4N3/c15-10-3-1-2-9-11(21-6-4-19-5-7-21)8-12(14(16,17)18)20-13(9)10/h1-3,8,19H,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.079 kcal/mol

Physical Properties
Molecular Weight: 300.279 g/mol	logS: -3.29667	SlogP: 2.0876	Reactive groups: 0

Topological Properties
Globularity: 0.11671	Sterimol/B1: 2.45242	Sterimol/B2: 3.14226	Sterimol/B3: 3.68112
Sterimol/B4: 8.45743	Sterimol/L: 12.1408

Surface and Volume Properties
Accessible surface: 481.373	Positive charged surface: 282.185	Negative charged surface: 196.05	Volume: 252.75
Hydrophobic surface: 292.142	Hydrophilic surface: 189.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs00051266
APOLLO-ZINC02243384