MMsINC Database Search


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MMsINC code: MMs02038765

Type: Neutral
Formula: C₁₉H₁₈F₃N₃

SMILES:

FC(F)(F)c1nc(NCCc2ccccc2)c2c(n1)c(cc(c2)C)C

InChI:

InChI=1/C19H18F3N3/c1-12-10-13(2)16-15(11-12)17(25-18(24-16)19(20,21)22)23-9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6351 kcal/mol

Physical Properties
Molecular Weight: 345.368 g/mol	logS: -5.59427	SlogP: 5.23151	Reactive groups: 0

Topological Properties
Globularity: 0.0455344	Sterimol/B1: 2.03741	Sterimol/B2: 3.61662	Sterimol/B3: 3.61907
Sterimol/B4: 9.47953	Sterimol/L: 17.1049

Surface and Volume Properties
Accessible surface: 604.892	Positive charged surface: 317.174	Negative charged surface: 282.408	Volume: 318.125
Hydrophobic surface: 456.616	Hydrophilic surface: 148.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.