MMsINC Database Search


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MMsINC code: MMs02114878

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₄

SMILES:

Fc1cc(ccc1)CO\N=C\NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1

InChI:

InChI=1/C21H17F2N3O4/c1-28-18-9-10-24-21(30-17-7-5-15(22)6-8-17)19(18)20(27)25-13-26-29-12-14-3-2-4-16(23)11-14/h2-11,13H,12H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.915 kcal/mol

Physical Properties
Molecular Weight: 413.38 g/mol	logS: -5.28622	SlogP: 4.317	Reactive groups: 0

Topological Properties
Globularity: 0.0418335	Sterimol/B1: 2.20387	Sterimol/B2: 3.25364	Sterimol/B3: 4.30813
Sterimol/B4: 11.3635	Sterimol/L: 18.6437

Surface and Volume Properties
Accessible surface: 714.55	Positive charged surface: 454.64	Negative charged surface: 259.91	Volume: 367.75
Hydrophobic surface: 618.821	Hydrophilic surface: 95.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.