MMsINC Database Search


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MMsINC code: MMs01240458

Type: Ionized
Formula: C₁₉H₁₆F₂N₃O₃-

SMILES:

FC(F)Oc1ccc(cc1OC)CC(C#N)(C[O-])c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H16F2N3O3/c1-26-16-8-12(6-7-15(16)27-18(20)21)9-19(10-22,11-25)17-23-13-4-2-3-5-14(13)24-17/h2-8,18H,9,11H2,1H3,(H,23,24)/q-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4642 kcal/mol

Physical Properties
Molecular Weight: 372.351 g/mol	logS: -3.6809	SlogP: 4.02735	Reactive groups: 0

Topological Properties
Globularity: 0.0454519	Sterimol/B1: 2.27157	Sterimol/B2: 2.43972	Sterimol/B3: 4.64443
Sterimol/B4: 7.38312	Sterimol/L: 18.0685

Surface and Volume Properties
Accessible surface: 600.883	Positive charged surface: 329.385	Negative charged surface: 271.497	Volume: 328.875
Hydrophobic surface: 401.378	Hydrophilic surface: 199.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
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:

Parent related molecule:

MMs01240455
ENAMINE-ZINC01457660