MMsINC Database Search


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MMsINC code: MMs03419560

Type: Neutral
Formula: C₁₄H₁₆FN₃O₄

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)NC

InChI:

InChI=1/C14H16FN3O4/c1-8(19)17-6-10-7-18(14(21)22-10)9-3-4-11(12(15)5-9)13(20)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,20)(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4255 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -2.32768	SlogP: 0.6466	Reactive groups: 0

Topological Properties
Globularity: 0.0270167	Sterimol/B1: 2.8483	Sterimol/B2: 3.4401	Sterimol/B3: 4.06831
Sterimol/B4: 4.24816	Sterimol/L: 18.648

Surface and Volume Properties
Accessible surface: 539.171	Positive charged surface: 353.874	Negative charged surface: 185.296	Volume: 273.25
Hydrophobic surface: 379.529	Hydrophilic surface: 159.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.