MMsINC Database Search


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

MMsINC code: MMs02158030

Type: Neutral
Formula: C₉H₁₂N₂O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(O)C(=O)NC1=O

InChI:

InChI=1/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3551 kcal/mol

Physical Properties
Molecular Weight: 260.202 g/mol	logS: 0.45427	SlogP: -2.6234	Reactive groups: 0

Topological Properties
Globularity: 0.120414	Sterimol/B1: 2.19313	Sterimol/B2: 3.62867	Sterimol/B3: 3.97446
Sterimol/B4: 5.00919	Sterimol/L: 12.4462

Surface and Volume Properties
Accessible surface: 425.778	Positive charged surface: 285.709	Negative charged surface: 140.069	Volume: 206
Hydrophobic surface: 128.853	Hydrophilic surface: 296.925

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.