MMsINC Database Search


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

MMsINC code: MMs00574263

Type: Neutral
Formula: C₁₇H₁₁N₃O₇

SMILES:

o1c(ccc1\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-])-c1ccccc1C(O)=O

InChI:

InChI=1/C17H11N3O7/c21-15-14(20(25)26)12(18-17(24)19-15)7-5-9-6-8-13(27-9)10-3-1-2-4-11(10)16(22)23/h1-8H,(H,22,23)(H2,18,19,21,24)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2602 kcal/mol

Physical Properties
Molecular Weight: 369.289 g/mol	logS: -5.92798	SlogP: 1.9857	Reactive groups: 1

Topological Properties
Globularity: 0.0531281	Sterimol/B1: 2.14475	Sterimol/B2: 5.07444	Sterimol/B3: 5.16284
Sterimol/B4: 5.45293	Sterimol/L: 16.5663

Surface and Volume Properties
Accessible surface: 571.28	Positive charged surface: 280.788	Negative charged surface: 290.492	Volume: 302.5
Hydrophobic surface: 276.675	Hydrophilic surface: 294.605

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

MMs00574264
CHEMBLOCK-ZINC04727223