MMsINC Database Search


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

MMsINC code: MMs02525959

Type: Tautomer
Formula: C₁₅H₁₇N₃O₄

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/NCCCO

InChI:

InChI=1/C15H17N3O4/c19-8-4-7-16-9-12-13(20)17-15(22)18(14(12)21)10-11-5-2-1-3-6-11/h1-3,5-6,9,16,19H,4,7-8,10H2,(H,17,20,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.27413 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.23803	SlogP: 0.3873	Reactive groups: 0

Topological Properties
Globularity: 0.0553947	Sterimol/B1: 2.25841	Sterimol/B2: 3.14589	Sterimol/B3: 5.10529
Sterimol/B4: 6.3928	Sterimol/L: 17.344

Surface and Volume Properties
Accessible surface: 547.104	Positive charged surface: 358.415	Negative charged surface: 188.689	Volume: 279.125
Hydrophobic surface: 350.202	Hydrophilic surface: 196.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs02525958
NIH-ZINC03833116