MMsINC Database Search


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MMsINC code: MMs01509311

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C18H15N3O3/c1-11(22)12-7-9-13(10-8-12)19-17(23)16-14-5-3-4-6-15(14)18(24)21(2)20-16/h3-10H,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.085 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.39416	SlogP: 2.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0174996	Sterimol/B1: 2.55408	Sterimol/B2: 3.24351	Sterimol/B3: 5.25691
Sterimol/B4: 5.64584	Sterimol/L: 17.2668

Surface and Volume Properties
Accessible surface: 559.51	Positive charged surface: 339.454	Negative charged surface: 220.056	Volume: 298
Hydrophobic surface: 432.616	Hydrophilic surface: 126.894

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.