MMsINC Database Search


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

MMsINC code: MMs00565302

Type: Tautomer
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCc2nc[nH]c2)C1=O)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)14-15(12-5-3-2-4-6-12)20(17(23)16(14)22)8-7-13-9-18-10-19-13/h2-6,9-10,15,21H,7-8H2,1H3,(H,18,19)/b14-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7829 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.68857	SlogP: 2.03227	Reactive groups: 1

Topological Properties
Globularity: 0.116812	Sterimol/B1: 2.70732	Sterimol/B2: 3.27128	Sterimol/B3: 4.39914
Sterimol/B4: 8.31195	Sterimol/L: 15.1023

Surface and Volume Properties
Accessible surface: 547.409	Positive charged surface: 351.353	Negative charged surface: 196.056	Volume: 292.5
Hydrophobic surface: 379.759	Hydrophilic surface: 167.65

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00565300
CHEMBLOCK-ZINC04625501