MMsINC Database Search


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MMsINC code: MMs01493714

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2ncc(nc2)C)c2ccccc2)cc1

InChI:

InChI=1/C20H16FN3O3/c1-13-11-23-17(12-22-13)20(26)27-18(14-5-3-2-4-6-14)19(25)24-16-9-7-15(21)8-10-16/h2-12,18H,1H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.915 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -3.77595	SlogP: 3.55642	Reactive groups: 0

Topological Properties
Globularity: 0.073656	Sterimol/B1: 3.76524	Sterimol/B2: 4.20138	Sterimol/B3: 4.30406
Sterimol/B4: 8.29081	Sterimol/L: 17.73

Surface and Volume Properties
Accessible surface: 626.964	Positive charged surface: 374.237	Negative charged surface: 252.727	Volume: 335.5
Hydrophobic surface: 535.497	Hydrophilic surface: 91.467

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