MMsINC Database Search


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

MMsINC code: MMs02472615

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)cccc2

InChI:

InChI=1/C12H14N2O4/c15-5-9-10(16)11(17)12(18-9)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5452 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.26318	SlogP: -0.2567	Reactive groups: 0

Topological Properties
Globularity: 0.102394	Sterimol/B1: 3.15756	Sterimol/B2: 3.70316	Sterimol/B3: 3.95477
Sterimol/B4: 3.99403	Sterimol/L: 13.7806

Surface and Volume Properties
Accessible surface: 448.727	Positive charged surface: 307.686	Negative charged surface: 141.041	Volume: 224.25
Hydrophobic surface: 288.458	Hydrophilic surface: 160.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02472616
NCID-ZINC05542403