MMsINC Database Search


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

MMsINC code: MMs00620232

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=Cc1c2c(n(c1)Cc1cc([N+](=O)[O-])ccc1)cccc2

InChI:

InChI=1/C16H12N2O3/c19-11-13-10-17(16-7-2-1-6-15(13)16)9-12-4-3-5-14(8-12)18(20)21/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5393 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.13303	SlogP: 3.6767	Reactive groups: 1

Topological Properties
Globularity: 0.128551	Sterimol/B1: 2.76716	Sterimol/B2: 2.86644	Sterimol/B3: 4.34789
Sterimol/B4: 7.56615	Sterimol/L: 12.4285

Surface and Volume Properties
Accessible surface: 486.931	Positive charged surface: 224.101	Negative charged surface: 256.986	Volume: 259.625
Hydrophobic surface: 323.519	Hydrophilic surface: 163.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.