MMsINC Database Search


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

MMsINC code: MMs00605218

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(c1cc(N)c(O)cc1)c1cc(N)c(O)cc1

InChI:

InChI=1/C12H12N2O3/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5085 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.88545	SlogP: 2.0545	Reactive groups: 0

Topological Properties
Globularity: 0.138138	Sterimol/B1: 2.55717	Sterimol/B2: 3.67979	Sterimol/B3: 4.47695
Sterimol/B4: 6.08394	Sterimol/L: 13.2468

Surface and Volume Properties
Accessible surface: 441.445	Positive charged surface: 291.739	Negative charged surface: 149.706	Volume: 211.875
Hydrophobic surface: 234.667	Hydrophilic surface: 206.778

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.