MMsINC Database Search


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MMsINC code: MMs01523697

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)NC)c1ccccc1C#N

InChI:

InChI=1/C17H15N3O3/c1-19-17(22)12-6-8-14(9-7-12)20-16(21)11-23-15-5-3-2-4-13(15)10-18/h2-9H,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9765 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.92875	SlogP: 1.93538	Reactive groups: 0

Topological Properties
Globularity: 0.0112793	Sterimol/B1: 2.54022	Sterimol/B2: 3.04084	Sterimol/B3: 4.2623
Sterimol/B4: 5.2704	Sterimol/L: 19.7653

Surface and Volume Properties
Accessible surface: 584.411	Positive charged surface: 356.16	Negative charged surface: 228.251	Volume: 292.625
Hydrophobic surface: 408.996	Hydrophilic surface: 175.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.