MMsINC Database Search


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

MMsINC code: MMs00522777

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C21H17N3O3/c1-13-12-14(21-24-19-18(27-21)8-5-11-22-19)9-10-16(13)23-20(25)15-6-3-4-7-17(15)26-2/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)=117.87 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.33287	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.00987401	Sterimol/B1: 2.07219	Sterimol/B2: 2.3713	Sterimol/B3: 3.17329
Sterimol/B4: 8.72015	Sterimol/L: 20.042

Surface and Volume Properties
Accessible surface: 625.632	Positive charged surface: 405.262	Negative charged surface: 220.369	Volume: 337.125
Hydrophobic surface: 538.135	Hydrophilic surface: 87.497

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.