MMsINC Database Search


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

MMsINC code: MMs02683446

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C15H12N2O5/c1-9-12(3-2-4-13(9)17(21)22)14(18)16-11-7-5-10(6-8-11)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.72 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.27497	SlogP: 2.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0252204	Sterimol/B1: 2.25065	Sterimol/B2: 2.31276	Sterimol/B3: 3.24153
Sterimol/B4: 6.50432	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 503.242	Positive charged surface: 248.377	Negative charged surface: 254.865	Volume: 258.375
Hydrophobic surface: 310.133	Hydrophilic surface: 193.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02683447
PUBCHEM-ZINC00436597