MMsINC Database Search


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MMsINC code: MMs01321675

Type: Neutral
Formula: C₁₉H₁₅N₃O₆

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H15N3O6/c20-17(25)11-5-7-12(8-6-11)21-15(23)10-28-16(24)9-22-18(26)13-3-1-2-4-14(13)19(22)27/h1-8H,9-10H2,(H2,20,25)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.372 kcal/mol

Physical Properties
Molecular Weight: 381.344 g/mol	logS: -4.59145	SlogP: 0.5634	Reactive groups: 1

Topological Properties
Globularity: 0.0235972	Sterimol/B1: 3.51707	Sterimol/B2: 3.58471	Sterimol/B3: 3.93067
Sterimol/B4: 4.63185	Sterimol/L: 21.666

Surface and Volume Properties
Accessible surface: 635.6	Positive charged surface: 360.596	Negative charged surface: 275.004	Volume: 330.75
Hydrophobic surface: 362.946	Hydrophilic surface: 272.654

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.