MMsINC Database Search


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

MMsINC code: MMs02456890

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

OC1C(O)C(N2C=CC(=NC2=O)N(C)C)CC1CO

InChI:

InChI=1/C12H19N3O4/c1-14(2)9-3-4-15(12(19)13-9)8-5-7(6-16)10(17)11(8)18/h3-4,7-8,10-11,16-18H,5-6H2,1-2H3/t7-,8+,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0455 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -0.11516	SlogP: -1.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0900264	Sterimol/B1: 2.23654	Sterimol/B2: 2.68972	Sterimol/B3: 4.34013
Sterimol/B4: 5.76592	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 485.541	Positive charged surface: 387.992	Negative charged surface: 97.5489	Volume: 249.75
Hydrophobic surface: 318.87	Hydrophilic surface: 166.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.