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MMsINC code: MMs01697244

Type: Tautomer
Formula: C₁₈H₁₈FN₃O₃

SMILES:

Fc1ccc(NC(=O)COC(=O)c2cccnc2N2CCCC2)cc1

InChI:

InChI=1/C18H18FN3O3/c19-13-5-7-14(8-6-13)21-16(23)12-25-18(24)15-4-3-9-20-17(15)22-10-1-2-11-22/h3-9H,1-2,10-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.359 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -3.59093	SlogP: 2.6164	Reactive groups: 0

Topological Properties
Globularity: 0.0284297	Sterimol/B1: 2.5211	Sterimol/B2: 2.80838	Sterimol/B3: 3.91791
Sterimol/B4: 7.83379	Sterimol/L: 18.5984

Surface and Volume Properties
Accessible surface: 608.713	Positive charged surface: 410.34	Negative charged surface: 198.374	Volume: 314.375
Hydrophobic surface: 515.383	Hydrophilic surface: 93.33

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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Parent related molecule:

MMs01697243
ENAMINE-ZINC06787353