MMsINC Database Search


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

MMsINC code: MMs01087199

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O1CCN(CC1)c1cc(O)c(N=O)cc1

InChI:

InChI=1/C10H12N2O3/c13-10-7-8(1-2-9(10)11-14)12-3-5-15-6-4-12/h1-2,7,13H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.126 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.69876	SlogP: 1.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0523791	Sterimol/B1: 2.5751	Sterimol/B2: 2.91124	Sterimol/B3: 2.96063
Sterimol/B4: 5.19336	Sterimol/L: 12.1233

Surface and Volume Properties
Accessible surface: 392.719	Positive charged surface: 256.356	Negative charged surface: 136.362	Volume: 188.5
Hydrophobic surface: 308.378	Hydrophilic surface: 84.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.