MMsINC Database Search


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MMsINC code: MMs00892421

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O₂

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NCCCOC

InChI:

InChI=1/C18H17F2N3O2/c1-25-8-2-7-21-18(24)12-3-5-17-15(9-12)22-11-23(17)16-6-4-13(19)10-14(16)20/h3-6,9-11H,2,7-8H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0834 kcal/mol

Physical Properties
Molecular Weight: 345.349 g/mol	logS: -4.60295	SlogP: 3.07	Reactive groups: 0

Topological Properties
Globularity: 0.0247151	Sterimol/B1: 3.25589	Sterimol/B2: 3.32166	Sterimol/B3: 3.76442
Sterimol/B4: 6.38293	Sterimol/L: 19.2573

Surface and Volume Properties
Accessible surface: 600.105	Positive charged surface: 383.22	Negative charged surface: 216.885	Volume: 313.75
Hydrophobic surface: 519.732	Hydrophilic surface: 80.373

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.