MMsINC Database Search


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

MMsINC code: MMs03144016

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

OC(=O)c1ccccc1NCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H12N2O4/c17-14(18)11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16(19)20/h1-8,15H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1425 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.70887	SlogP: 3.1715	Reactive groups: 0

Topological Properties
Globularity: 0.129918	Sterimol/B1: 2.38934	Sterimol/B2: 3.86493	Sterimol/B3: 5.75437
Sterimol/B4: 6.22994	Sterimol/L: 14.0645

Surface and Volume Properties
Accessible surface: 479.732	Positive charged surface: 243.741	Negative charged surface: 235.991	Volume: 243.25
Hydrophobic surface: 323.338	Hydrophilic surface: 156.394

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03144017
PUBCHEM-ZINC04636442