MMsINC Database Search


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

MMsINC code: MMs03774991

Type: Neutral
Formula: C₁₆H₁₀N₂O₅

SMILES:

O1N=C(\C(=C/c2ccc(O)cc2)\C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H10N2O5/c19-13-6-4-10(5-7-13)8-14-15(17-23-16(14)20)11-2-1-3-12(9-11)18(21)22/h1-9,19H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.921 kcal/mol

Physical Properties
Molecular Weight: 310.265 g/mol	logS: -5.48529	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.178804	Sterimol/B1: 2.15525	Sterimol/B2: 4.91222	Sterimol/B3: 5.3911
Sterimol/B4: 5.70284	Sterimol/L: 12.8193

Surface and Volume Properties
Accessible surface: 468.316	Positive charged surface: 208.772	Negative charged surface: 259.544	Volume: 261
Hydrophobic surface: 251.987	Hydrophilic surface: 216.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.