MMsINC Database Search


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

MMsINC code: MMs02699048

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CC)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H16N2O3/c1-2-20-15-9-5-13(6-10-15)16-11-12-3-7-14(8-4-12)17(18)19/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.811 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -4.11706	SlogP: 3.872	Reactive groups: 0

Topological Properties
Globularity: 0.0415858	Sterimol/B1: 2.71204	Sterimol/B2: 3.61732	Sterimol/B3: 3.61905
Sterimol/B4: 4.59562	Sterimol/L: 18.5158

Surface and Volume Properties
Accessible surface: 529.937	Positive charged surface: 292.506	Negative charged surface: 237.431	Volume: 263.125
Hydrophobic surface: 398.63	Hydrophilic surface: 131.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.