MMsINC Database Search


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

MMsINC code: MMs00432969

Type: Ionized
Formula: C₁₈H₁₄N₃O₆-

SMILES:

O=C(N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15N3O6/c22-16(23)11-19-18(25)15(20-17(24)13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)21(26)27/h1-10H,11H2,(H,19,25)(H,20,24)(H,22,23)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6009 kcal/mol

Physical Properties
Molecular Weight: 368.325 g/mol	logS: -5.08937	SlogP: 0.2318	Reactive groups: 0

Topological Properties
Globularity: 0.156569	Sterimol/B1: 2.50029	Sterimol/B2: 3.56411	Sterimol/B3: 4.45426
Sterimol/B4: 10.0866	Sterimol/L: 15.9246

Surface and Volume Properties
Accessible surface: 617.637	Positive charged surface: 279.321	Negative charged surface: 338.315	Volume: 322.625
Hydrophobic surface: 381.535	Hydrophilic surface: 236.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00432968
ASINEX-ZINC05003473