MMsINC Database Search


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MMsINC code: MMs03955567

Type: Neutral
Formula: C₂₀H₁₆FN₃O₅

SMILES:

Fc1ccc(N2C(=O)C(\C=N\c3cc(ccc3)C(OCC)=O)=C(O)NC2=O)cc1

InChI:

InChI=1/C20H16FN3O5/c1-2-29-19(27)12-4-3-5-14(10-12)22-11-16-17(25)23-20(28)24(18(16)26)15-8-6-13(21)7-9-15/h3-11,25H,2H2,1H3,(H,23,28)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1234 kcal/mol

Physical Properties
Molecular Weight: 397.362 g/mol	logS: -5.0589	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.0431125	Sterimol/B1: 3.62243	Sterimol/B2: 4.0257	Sterimol/B3: 4.34979
Sterimol/B4: 5.33572	Sterimol/L: 21.5991

Surface and Volume Properties
Accessible surface: 661.476	Positive charged surface: 392.437	Negative charged surface: 269.038	Volume: 347.25
Hydrophobic surface: 456.136	Hydrophilic surface: 205.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.