MMsINC Database Search


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

MMsINC code: MMs03385332

Type: Neutral
Formula: C₉H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C9H17N3O4/c1-2-3-6(9(15)16)12-8(14)5-11-7(13)4-10/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8317 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.66708	SlogP: -1.5692	Reactive groups: 0

Topological Properties
Globularity: 0.0471867	Sterimol/B1: 2.49394	Sterimol/B2: 2.98307	Sterimol/B3: 3.13734
Sterimol/B4: 7.36686	Sterimol/L: 15.3642

Surface and Volume Properties
Accessible surface: 476.893	Positive charged surface: 342.827	Negative charged surface: 134.066	Volume: 216.625
Hydrophobic surface: 208.265	Hydrophilic surface: 268.628

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.