MMsINC Database Search


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

ASINEX-ZINC02949409

MMsINC code: MMs00281790

Type: Neutral
Formula: C₁₇H₁₅N₃O₇

SMILES:

o1cccc1C(=O)N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NC(C(O)=O)C

InChI:

InChI=1/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-3-2-8-27-14)9-11-4-6-12(7-5-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)/b13-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.838 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.321 g/mol	logS: -4.9077	SlogP: 1.548	Reactive groups: 0

Topological Properties
Globularity: 0.0573167	Sterimol/B1: 2.06581	Sterimol/B2: 4.00078	Sterimol/B3: 4.61891
Sterimol/B4: 8.27659	Sterimol/L: 16.9612

Surface and Volume Properties
Accessible surface: 596.958	Positive charged surface: 277.531	Negative charged surface: 319.427	Volume: 315.75
Hydrophobic surface: 344.872	Hydrophilic surface: 252.086

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

MMs00281791
ASINEX-ZINC02949409