MMsINC Database Search


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MMsINC code: MMs01501219

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)N\N=C\c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H15F3N4O2/c1-27-13-8-6-12(7-9-13)10-22-24-16(26)11-25-15-5-3-2-4-14(15)23-17(25)18(19,20)21/h2-10H,11H2,1H3,(H,24,26)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.763 kcal/mol

Physical Properties
Molecular Weight: 376.338 g/mol	logS: -4.81705	SlogP: 3.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0842103	Sterimol/B1: 3.10638	Sterimol/B2: 3.33717	Sterimol/B3: 5.12332
Sterimol/B4: 6.74957	Sterimol/L: 17.9709

Surface and Volume Properties
Accessible surface: 624.941	Positive charged surface: 342.586	Negative charged surface: 282.355	Volume: 325
Hydrophobic surface: 427.637	Hydrophilic surface: 197.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.