MMsINC Database Search


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MMsINC code: MMs00545444

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C18H14F3N3O/c1-25-16-8-6-12-4-2-3-5-14(12)15(16)11-23-24-17-9-7-13(10-22-17)18(19,20)21/h2-11H,1H3,(H,22,24)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.508 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -5.04484	SlogP: 5.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0059709	Sterimol/B1: 1.969	Sterimol/B2: 2.37342	Sterimol/B3: 2.81262
Sterimol/B4: 8.00998	Sterimol/L: 17.5685

Surface and Volume Properties
Accessible surface: 567.73	Positive charged surface: 305.804	Negative charged surface: 250.855	Volume: 304.25
Hydrophobic surface: 405.528	Hydrophilic surface: 162.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.