MMsINC Database Search


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MMsINC code: MMs01647292

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

o1nc(cc1C)C(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C15H17N3O3/c1-10-4-6-12(7-5-10)16-14(19)9-18(3)15(20)13-8-11(2)21-17-13/h4-8H,9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1518 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.00803	SlogP: 2.00214	Reactive groups: 0

Topological Properties
Globularity: 0.0428329	Sterimol/B1: 2.50569	Sterimol/B2: 2.9031	Sterimol/B3: 4.09866
Sterimol/B4: 6.6684	Sterimol/L: 17.3061

Surface and Volume Properties
Accessible surface: 549.154	Positive charged surface: 338.889	Negative charged surface: 210.265	Volume: 276.5
Hydrophobic surface: 456.305	Hydrophilic surface: 92.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.