MMsINC Database Search


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

MMsINC code: MMs00204367

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C21H17N3O4/c1-26-16-10-7-14(12-18(16)27-2)20(25)23-15-8-5-13(6-9-15)21-24-19-17(28-21)4-3-11-22-19/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.51 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -7.22278	SlogP: 4.1593	Reactive groups: 0

Topological Properties
Globularity: 0.010393	Sterimol/B1: 2.40659	Sterimol/B2: 2.43194	Sterimol/B3: 3.41047
Sterimol/B4: 7.31136	Sterimol/L: 21.9023

Surface and Volume Properties
Accessible surface: 650.02	Positive charged surface: 441.158	Negative charged surface: 208.862	Volume: 345.625
Hydrophobic surface: 533.309	Hydrophilic surface: 116.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.