MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01621227

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1422 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.99207	SlogP: 2.53418	Reactive groups: 0

Topological Properties
Globularity: 0.016924	Sterimol/B1: 2.43555	Sterimol/B2: 3.58151	Sterimol/B3: 3.75833
Sterimol/B4: 4.44638	Sterimol/L: 21.3872

Surface and Volume Properties
Accessible surface: 581.048	Positive charged surface: 335.44	Negative charged surface: 245.608	Volume: 293.375
Hydrophobic surface: 396.47	Hydrophilic surface: 184.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.