MMsINC Database Search


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

MMsINC code: MMs00082003

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc(OC)nc(OC)c1

InChI:

InChI=1/C14H15N3O4/c1-19-10-6-4-9(5-7-10)13(18)15-11-8-12(20-2)17-14(16-11)21-3/h4-8H,1-3H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.617 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -3.63313	SlogP: 1.7547	Reactive groups: 0

Topological Properties
Globularity: 0.00679658	Sterimol/B1: 2.39774	Sterimol/B2: 2.40187	Sterimol/B3: 3.65475
Sterimol/B4: 5.74428	Sterimol/L: 17.2324

Surface and Volume Properties
Accessible surface: 536.781	Positive charged surface: 396.522	Negative charged surface: 140.258	Volume: 265.5
Hydrophobic surface: 421.925	Hydrophilic surface: 114.856

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.