MMsINC Database Search


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

MMsINC code: MMs02198980

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O(CC(O)Cn1c2c(nc1)N(C)C(=O)NC2=O)c1ccccc1C

InChI:

InChI=1/C16H18N4O4/c1-10-5-3-4-6-12(10)24-8-11(21)7-20-9-17-14-13(20)15(22)18-16(23)19(14)2/h3-6,9,11,21H,7-8H2,1-2H3,(H,18,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1909 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -2.59697	SlogP: 1.19742	Reactive groups: 0

Topological Properties
Globularity: 0.0802713	Sterimol/B1: 2.15339	Sterimol/B2: 2.36863	Sterimol/B3: 5.32391
Sterimol/B4: 6.16233	Sterimol/L: 17.7472

Surface and Volume Properties
Accessible surface: 570.684	Positive charged surface: 389.636	Negative charged surface: 181.048	Volume: 299.75
Hydrophobic surface: 399.475	Hydrophilic surface: 171.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.