MMsINC Database Search


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

MMsINC code: MMs00781439

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

OC(=O)C(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C17H14N2O5/c20-15(10-9-12-5-4-8-14(11-12)19(23)24)18-16(17(21)22)13-6-2-1-3-7-13/h1-11,16H,(H,18,20)(H,21,22)/b10-9+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.181 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -4.5908	SlogP: 2.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0419037	Sterimol/B1: 2.71605	Sterimol/B2: 2.89492	Sterimol/B3: 4.59385
Sterimol/B4: 6.09764	Sterimol/L: 18.1339

Surface and Volume Properties
Accessible surface: 582.428	Positive charged surface: 259.368	Negative charged surface: 323.06	Volume: 291.875
Hydrophobic surface: 377.247	Hydrophilic surface: 205.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00781440
CHEMBRIDGE-ZINC04738197