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MMsINC code: MMs02163331

Type: Ionized
Formula: C₁₂H₁₁F₃N₃O₃-

SMILES:

FC(F)(F)c1ccc(nc1)NCCNC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H12F3N3O3/c13-12(14,15)8-1-2-9(18-7-8)16-5-6-17-10(19)3-4-11(20)21/h1-4,7H,5-6H2,(H,16,18)(H,17,19)(H,20,21)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.68538 kcal/mol

Physical Properties
Molecular Weight: 302.232 g/mol	logS: -2.22569	SlogP: 0.2461	Reactive groups: 0

Topological Properties
Globularity: 0.0250771	Sterimol/B1: 2.59942	Sterimol/B2: 2.86241	Sterimol/B3: 3.42871
Sterimol/B4: 5.41992	Sterimol/L: 17.6139

Surface and Volume Properties
Accessible surface: 518.672	Positive charged surface: 247.743	Negative charged surface: 270.929	Volume: 245.75
Hydrophobic surface: 205.044	Hydrophilic surface: 313.628

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

MMs02163330
MAYBRIDGE-ZINC04299549