MMsINC Database Search


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MMsINC code: MMs01205252

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)NCC)c2-c2ccccc2)cc1

InChI:

InChI=1/C18H16FN3O/c1-2-20-18(23)16-12-21-22(15-10-8-14(19)9-11-15)17(16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4106 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.70229	SlogP: 3.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0431823	Sterimol/B1: 2.98832	Sterimol/B2: 3.1664	Sterimol/B3: 3.88135
Sterimol/B4: 7.0765	Sterimol/L: 16.4246

Surface and Volume Properties
Accessible surface: 542.895	Positive charged surface: 321.649	Negative charged surface: 221.245	Volume: 291.875
Hydrophobic surface: 471.892	Hydrophilic surface: 71.003

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.