MMsINC Database Search


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

MMsINC code: MMs00123711

Type: Neutral
Formula: C₁₈H₁₀N₂O₄

SMILES:

O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H10N2O4/c21-17-13-8-4-10-15(20(23)24)16(13)18(22)19(17)14-9-3-6-11-5-1-2-7-12(11)14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.974 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -6.4267	SlogP: 3.5486	Reactive groups: 0

Topological Properties
Globularity: 0.146984	Sterimol/B1: 2.81584	Sterimol/B2: 4.49918	Sterimol/B3: 4.82496
Sterimol/B4: 7.19116	Sterimol/L: 14.1286

Surface and Volume Properties
Accessible surface: 510.873	Positive charged surface: 219.269	Negative charged surface: 282.798	Volume: 278.25
Hydrophobic surface: 380.398	Hydrophilic surface: 130.475

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.