MMsINC Database Search


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

MMsINC code: MMs00207943

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2ccccc2OC)c1C

InChI:

InChI=1/C21H17N3O3/c1-13-14(21-24-19-18(27-21)11-6-12-22-19)8-5-9-16(13)23-20(25)15-7-3-4-10-17(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)=124.047 kcal/mol

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

Topological Properties
Globularity: 0.0230422	Sterimol/B1: 2.85934	Sterimol/B2: 3.33668	Sterimol/B3: 4.18895
Sterimol/B4: 6.70815	Sterimol/L: 18.699

Surface and Volume Properties
Accessible surface: 609.476	Positive charged surface: 392.199	Negative charged surface: 217.277	Volume: 336.25
Hydrophobic surface: 524.246	Hydrophilic surface: 85.23

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.