MMsINC Database Search


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MMsINC code: MMs00180264

Type: Tautomer
Formula: C₁₇H₁₆FN₃

SMILES:

Fc1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16FN3/c1-21-16(14-5-3-2-4-6-14)12-20-17(21)19-11-13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9582 kcal/mol

Physical Properties
Molecular Weight: 281.334 g/mol	logS: -4.73937	SlogP: 4.4639	Reactive groups: 0

Topological Properties
Globularity: 0.043032	Sterimol/B1: 2.46021	Sterimol/B2: 3.43922	Sterimol/B3: 3.94894
Sterimol/B4: 5.85477	Sterimol/L: 17.6445

Surface and Volume Properties
Accessible surface: 529.593	Positive charged surface: 326.366	Negative charged surface: 203.227	Volume: 277.25
Hydrophobic surface: 490.323	Hydrophilic surface: 39.27

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

search links for this molecule:

Parent related molecule:

MMs00180263
ASINEX-ZINC00819065