MMsINC Database Search


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MMsINC code: MMs02609192

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCCc1ccccc1

InChI:

InChI=1/C19H16F3N3O/c20-19(21,22)26-17-8-6-15(7-9-17)16-12-24-18(25-13-16)23-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1479 kcal/mol

Physical Properties
Molecular Weight: 359.351 g/mol	logS: -6.13102	SlogP: 5.11667	Reactive groups: 0

Topological Properties
Globularity: 0.0250916	Sterimol/B1: 2.91377	Sterimol/B2: 3.61714	Sterimol/B3: 3.61888
Sterimol/B4: 5.46237	Sterimol/L: 20.8638

Surface and Volume Properties
Accessible surface: 613.656	Positive charged surface: 319.26	Negative charged surface: 282.199	Volume: 319.75
Hydrophobic surface: 439.362	Hydrophilic surface: 174.294

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.