MMsINC Database Search


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

MMsINC code: MMs03819619

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)C)Cc1ccc(cc1)C(N)=N

InChI:

InChI=1/C12H15N3O3/c1-7(16)15-10(12(17)18)6-8-2-4-9(5-3-8)11(13)14/h2-5,10H,6H2,1H3,(H3,13,14)(H,15,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9058 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.04856	SlogP: 0.10244	Reactive groups: 0

Topological Properties
Globularity: 0.103812	Sterimol/B1: 2.02277	Sterimol/B2: 3.09428	Sterimol/B3: 3.99325
Sterimol/B4: 7.35621	Sterimol/L: 13.1862

Surface and Volume Properties
Accessible surface: 467.154	Positive charged surface: 273.345	Negative charged surface: 193.809	Volume: 232
Hydrophobic surface: 227.693	Hydrophilic surface: 239.461

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.