MMsINC Database Search


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MMsINC code: MMs02111189

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1cc(OC(C)c2nc(ncc2)N)ccc1-c1ccccc1

InChI:

InChI=1/C18H16FN3O/c1-12(17-9-10-21-18(20)22-17)23-14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4651 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -5.63013	SlogP: 4.1004	Reactive groups: 0

Topological Properties
Globularity: 0.0523573	Sterimol/B1: 2.01508	Sterimol/B2: 3.74985	Sterimol/B3: 3.94976
Sterimol/B4: 5.3158	Sterimol/L: 18.1327

Surface and Volume Properties
Accessible surface: 558.522	Positive charged surface: 345.067	Negative charged surface: 209.669	Volume: 292.875
Hydrophobic surface: 431.423	Hydrophilic surface: 127.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.