MMsINC Database Search


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MMsINC code: MMs02270174

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc2nc(Nc3cc(OC)c(OC)c(OC)c3)c(nc2cc1)C

InChI:

InChI=1/C19H18F3N3O3/c1-10-18(24-12-8-15(26-2)17(28-4)16(9-12)27-3)25-14-7-11(19(20,21)22)5-6-13(14)23-10/h5-9H,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.153 kcal/mol

Physical Properties
Molecular Weight: 393.365 g/mol	logS: -4.13674	SlogP: 5.03792	Reactive groups: 0

Topological Properties
Globularity: 0.0785803	Sterimol/B1: 2.1272	Sterimol/B2: 2.66184	Sterimol/B3: 4.82049
Sterimol/B4: 9.48682	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 614.184	Positive charged surface: 398.625	Negative charged surface: 215.559	Volume: 336.125
Hydrophobic surface: 449.731	Hydrophilic surface: 164.453

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.