MMsINC Database Search


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MMsINC code: MMs00358356

Type: Ionized
Formula: C₁₀H₁₃F₃N₃O₂+

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NCCC[NH3+]

InChI:

InChI=1/C10H12F3N3O2/c11-10(12,13)8-6-7(16(17)18)2-3-9(8)15-5-1-4-14/h2-3,6,15H,1,4-5,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4436 kcal/mol

Physical Properties
Molecular Weight: 264.227 g/mol	logS: -2.89686	SlogP: 1.969	Reactive groups: 0

Topological Properties
Globularity: 0.0234463	Sterimol/B1: 2.40349	Sterimol/B2: 2.54081	Sterimol/B3: 2.76627
Sterimol/B4: 6.40908	Sterimol/L: 15.1393

Surface and Volume Properties
Accessible surface: 458.499	Positive charged surface: 241.543	Negative charged surface: 216.956	Volume: 215.625
Hydrophobic surface: 196.467	Hydrophilic surface: 262.032

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

MMs00358355
ASINEX-ZINC04663007