MMsINC Database Search


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

MMsINC code: MMs01470029

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H15N3O3/c1-12(21)19-14-5-7-16(8-6-14)23-11-17(22)20-15-4-2-3-13(9-15)10-18/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)=95.7102 kcal/mol

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

Topological Properties
Globularity: 0.00986415	Sterimol/B1: 2.505	Sterimol/B2: 3.00108	Sterimol/B3: 4.21345
Sterimol/B4: 5.3111	Sterimol/L: 19.6203

Surface and Volume Properties
Accessible surface: 580.367	Positive charged surface: 331.571	Negative charged surface: 248.796	Volume: 292.75
Hydrophobic surface: 394.906	Hydrophilic surface: 185.461

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.