MMsINC Database Search


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

MMsINC code: MMs00485095

Type: Neutral
Formula: C₉H₁₅N₃O₄

SMILES:

OC(=O)CNC(=O)C1N(CCC1)C(=O)CN

InChI:

InChI=1/C9H15N3O4/c10-4-7(13)12-3-1-2-6(12)9(16)11-5-8(14)15/h6H,1-5,10H2,(H,11,16)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9039 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.06927	SlogP: -1.8631	Reactive groups: 0

Topological Properties
Globularity: 0.0580338	Sterimol/B1: 2.27412	Sterimol/B2: 3.04477	Sterimol/B3: 3.24982
Sterimol/B4: 7.16252	Sterimol/L: 13.968

Surface and Volume Properties
Accessible surface: 443.883	Positive charged surface: 323.885	Negative charged surface: 119.998	Volume: 206
Hydrophobic surface: 212.383	Hydrophilic surface: 231.5

Pharmacophoric Properties
Hydrogen bond donors: 4	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.