MMsINC Database Search


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

MMsINC code: MMs00482394

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CC(C)C

InChI:

InChI=1/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0939 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.1823	SlogP: -1.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0725815	Sterimol/B1: 2.52636	Sterimol/B2: 2.57073	Sterimol/B3: 4.1146
Sterimol/B4: 7.3441	Sterimol/L: 15.3343

Surface and Volume Properties
Accessible surface: 497.73	Positive charged surface: 350.808	Negative charged surface: 146.922	Volume: 234.5
Hydrophobic surface: 212.916	Hydrophilic surface: 284.814

Pharmacophoric Properties
Hydrogen bond donors: 5	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.