MMsINC Database Search


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

MMsINC code: MMs01443982

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1ncccn1)=O)c1ccccc1

InChI:

InChI=1/C19H15N3O4/c23-17(22-19-20-11-4-12-21-19)13-25-18(24)14-7-9-16(10-8-14)26-15-5-2-1-3-6-15/h1-12H,13H2,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1122 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -5.05035	SlogP: 3.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0328855	Sterimol/B1: 2.82097	Sterimol/B2: 2.97228	Sterimol/B3: 4.69927
Sterimol/B4: 6.50804	Sterimol/L: 20.7859

Surface and Volume Properties
Accessible surface: 620.563	Positive charged surface: 391.854	Negative charged surface: 228.709	Volume: 321
Hydrophobic surface: 499.631	Hydrophilic surface: 120.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.