MMsINC Database Search


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

MMsINC code: MMs00480677

Type: Neutral
Formula: C₁₄H₉N₃O₄

SMILES:

OC(=O)c1c2[nH]c(nc2ccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9N3O4/c18-14(19)10-2-1-3-11-12(10)16-13(15-11)8-4-6-9(7-5-8)17(20)21/h1-7H,(H,15,16)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8777 kcal/mol

Physical Properties
Molecular Weight: 283.243 g/mol	logS: -5.24987	SlogP: 2.8363	Reactive groups: 0

Topological Properties
Globularity: 2.33915e-07	Sterimol/B1: 2.09891	Sterimol/B2: 2.1001	Sterimol/B3: 3.04687
Sterimol/B4: 6.44586	Sterimol/L: 15.285

Surface and Volume Properties
Accessible surface: 479.914	Positive charged surface: 219.389	Negative charged surface: 260.525	Volume: 241
Hydrophobic surface: 281.939	Hydrophilic surface: 197.975

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00480678
AURORAFEINCHEMIE-ZINC06740879