MMsINC Database Search


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MMsINC code: MMs02290811

Type: Ionized
Formula: C₁₉H₁₅F₃N₃O₄-

SMILES:

FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)cc3)c(nc2cc1)C(=O)[O-]

InChI:

InChI=1/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-12-5-4-11(19(20,21)22)8-13(12)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.889 kcal/mol

Physical Properties
Molecular Weight: 406.34 g/mol	logS: -4.09978	SlogP: 3.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0997719	Sterimol/B1: 2.4804	Sterimol/B2: 4.17517	Sterimol/B3: 6.94264
Sterimol/B4: 7.02867	Sterimol/L: 18.8541

Surface and Volume Properties
Accessible surface: 646.2	Positive charged surface: 371.153	Negative charged surface: 275.047	Volume: 337
Hydrophobic surface: 402.572	Hydrophilic surface: 243.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02290810
NCID-ZINC01651373