MMsINC Database Search


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

MMsINC code: MMs03327241

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

OC=1N(C)C(=O)N(C)C(=O)C=1/C(=N/c1cc(ccc1)C(OC)=O)/C

InChI:

InChI=1/C16H17N3O5/c1-9(12-13(20)18(2)16(23)19(3)14(12)21)17-11-7-5-6-10(8-11)15(22)24-4/h5-8,20H,1-4H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2672 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -2.81302	SlogP: 1.859	Reactive groups: 0

Topological Properties
Globularity: 0.239505	Sterimol/B1: 2.4221	Sterimol/B2: 3.64272	Sterimol/B3: 5.60188
Sterimol/B4: 7.995	Sterimol/L: 14.6344

Surface and Volume Properties
Accessible surface: 549.173	Positive charged surface: 396.992	Negative charged surface: 152.181	Volume: 299.5
Hydrophobic surface: 419.867	Hydrophilic surface: 129.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.