MMsINC Database Search


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MMsINC code: MMs02712286

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(C)c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N)cc1

InChI:

InChI=1/C16H15N3O3/c1-10(20)11-2-6-13(7-3-11)18-16(22)19-14-8-4-12(5-9-14)15(17)21/h2-9H,1H3,(H2,17,21)(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7701 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.81644	SlogP: 2.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0255625	Sterimol/B1: 2.18554	Sterimol/B2: 2.55236	Sterimol/B3: 3.26319
Sterimol/B4: 6.41196	Sterimol/L: 17.4933

Surface and Volume Properties
Accessible surface: 544.225	Positive charged surface: 315.658	Negative charged surface: 228.568	Volume: 274.5
Hydrophobic surface: 339.432	Hydrophilic surface: 204.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.