MMsINC Database Search


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

MMsINC code: MMs02333831

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C(=O)C(O)=O)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C12H12N2O4/c13-4-3-7-6-14-10-2-1-8(5-9(7)10)18-12(17)11(15)16/h1-2,5-6,14H,3-4,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1908 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.74317	SlogP: 0.65907	Reactive groups: 0

Topological Properties
Globularity: 0.0668689	Sterimol/B1: 2.25468	Sterimol/B2: 3.26404	Sterimol/B3: 3.73104
Sterimol/B4: 7.18921	Sterimol/L: 12.7133

Surface and Volume Properties
Accessible surface: 466.55	Positive charged surface: 290.117	Negative charged surface: 172.158	Volume: 221.125
Hydrophobic surface: 202.969	Hydrophilic surface: 263.581

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.