MMsINC Database Search


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

MMsINC code: MMs00200136

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C20H17N3O4/c1-27-19-7-6-17(23(25)26)13-18(19)20(24)22-16-4-2-14(3-5-16)12-15-8-10-21-11-9-15/h2-11,13H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.344 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -5.05372	SlogP: 3.84147	Reactive groups: 0

Topological Properties
Globularity: 0.0525353	Sterimol/B1: 2.49383	Sterimol/B2: 3.59481	Sterimol/B3: 4.55212
Sterimol/B4: 9.00658	Sterimol/L: 17.1592

Surface and Volume Properties
Accessible surface: 608.268	Positive charged surface: 376.083	Negative charged surface: 232.185	Volume: 335.375
Hydrophobic surface: 474.581	Hydrophilic surface: 133.687

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.