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MMsINC code: MMs01606733

Type: Tautomer
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C18H16FN3O3/c1-12-6-7-22-10-15(21-16(22)8-12)18(24)25-11-17(23)20-9-13-2-4-14(19)5-3-13/h2-8,10H,9,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1828 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -3.71622	SlogP: 2.6494	Reactive groups: 0

Topological Properties
Globularity: 0.0216591	Sterimol/B1: 2.10474	Sterimol/B2: 3.61797	Sterimol/B3: 3.6203
Sterimol/B4: 6.40903	Sterimol/L: 21.3629

Surface and Volume Properties
Accessible surface: 620.927	Positive charged surface: 348.943	Negative charged surface: 271.984	Volume: 312.5
Hydrophobic surface: 483.196	Hydrophilic surface: 137.731

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

search links for this molecule:

Parent related molecule:

MMs01606732
ENAMINE-ZINC05271248