MMsINC Database Search


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

MMsINC code: MMs03404937

Type: Neutral
Formula: C₇H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(NC=O)C1N

InChI:

InChI=1/C7H14N2O5/c8-7-4(9-2-11)6(13)5(12)3(1-10)14-7/h2-7,10,12-13H,1,8H2,(H,9,11)/t3-,4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1424 kcal/mol

Physical Properties
Molecular Weight: 206.198 g/mol	logS: 1.08466	SlogP: -3.5013	Reactive groups: 0

Topological Properties
Globularity: 0.149303	Sterimol/B1: 3.13943	Sterimol/B2: 3.34867	Sterimol/B3: 3.71968
Sterimol/B4: 4.93163	Sterimol/L: 11.8748

Surface and Volume Properties
Accessible surface: 379.762	Positive charged surface: 286.757	Negative charged surface: 93.0051	Volume: 175.125
Hydrophobic surface: 117.313	Hydrophilic surface: 262.449

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.