MMsINC Database Search


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MMsINC code: MMs00584924

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C18H15N3O4/c1-10(16(23)20-12-8-6-11(7-9-12)15(19)22)21-17(24)13-4-2-3-5-14(13)18(21)25/h2-10H,1H3,(H2,19,22)(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2629 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.51049	SlogP: 1.4087	Reactive groups: 0

Topological Properties
Globularity: 0.059279	Sterimol/B1: 2.15369	Sterimol/B2: 2.21414	Sterimol/B3: 5.20335
Sterimol/B4: 7.05634	Sterimol/L: 17.3572

Surface and Volume Properties
Accessible surface: 567.444	Positive charged surface: 309.534	Negative charged surface: 257.91	Volume: 303.25
Hydrophobic surface: 348.764	Hydrophilic surface: 218.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.