MMsINC Database Search


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

MMsINC code: MMs02710033

Type: Neutral
Formula: C₁₆H₁₀N₂O₄

SMILES:

O=Cc1cc([N+](=O)[O-])ccc1-n1cc(c2c1cccc2)C=O

InChI:

InChI=1/C16H10N2O4/c19-9-11-7-13(18(21)22)5-6-15(11)17-8-12(10-20)14-3-1-2-4-16(14)17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4704 kcal/mol

Physical Properties
Molecular Weight: 294.266 g/mol	logS: -4.1951	SlogP: 3.1637	Reactive groups: 1

Topological Properties
Globularity: 0.109421	Sterimol/B1: 2.6301	Sterimol/B2: 3.08542	Sterimol/B3: 5.01137
Sterimol/B4: 7.35239	Sterimol/L: 13.8704

Surface and Volume Properties
Accessible surface: 486.11	Positive charged surface: 212.078	Negative charged surface: 269.29	Volume: 257.875
Hydrophobic surface: 280.606	Hydrophilic surface: 205.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.