MMsINC Database Search


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

MMsINC code: MMs00297786

Type: Neutral
Formula: C₂₁H₁₆N₄O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1OC)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H16N4O4/c1-27-17-5-3-13(16-11-25-8-2-7-22-21(25)24-16)9-15(17)23-20(26)14-4-6-18-19(10-14)29-12-28-18/h2-11H,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.167 kcal/mol

Physical Properties
Molecular Weight: 388.383 g/mol	logS: -5.43375	SlogP: 3.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0101257	Sterimol/B1: 2.16366	Sterimol/B2: 2.57175	Sterimol/B3: 2.78396
Sterimol/B4: 11.6107	Sterimol/L: 18.4691

Surface and Volume Properties
Accessible surface: 641.108	Positive charged surface: 416.83	Negative charged surface: 224.278	Volume: 347.625
Hydrophobic surface: 461.378	Hydrophilic surface: 179.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.