MMsINC Database Search


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

MMsINC code: MMs00131335

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C18H17N3O3/c1-12-19-14-8-4-3-7-13(14)18(23)21(12)11-17(22)20-15-9-5-6-10-16(15)24-2/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.213 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.13963	SlogP: 2.8396	Reactive groups: 0

Topological Properties
Globularity: 0.0700783	Sterimol/B1: 2.24018	Sterimol/B2: 2.49923	Sterimol/B3: 4.95444
Sterimol/B4: 7.62691	Sterimol/L: 16.7695

Surface and Volume Properties
Accessible surface: 566.082	Positive charged surface: 359.228	Negative charged surface: 206.854	Volume: 303
Hydrophobic surface: 481.1	Hydrophilic surface: 84.982

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.