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ASINEX-ZINC04762958

MMsINC code: MMs00370124

Type: Ionized
Formula: C₁₉H₁₆N₃O₆-

SMILES:

O=C(N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NCCC(=O)[O-])c1ccccc
1

InChI:

InChI=1/C19H17N3O6/c23-17(24)10-11-20-19(26)16(21-18(25)14-4-2-1-3-5-14)12-13-6-8-15(9-7-13)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0592 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.352 g/mol	logS: -4.97129	SlogP: 0.6219	Reactive groups: 0

Topological Properties
Globularity: 0.102004	Sterimol/B1: 2.47853	Sterimol/B2: 3.44076	Sterimol/B3: 4.22945
Sterimol/B4: 9.79069	Sterimol/L: 17.6786

Surface and Volume Properties
Accessible surface: 639.836	Positive charged surface: 307.475	Negative charged surface: 332.361	Volume: 341.75
Hydrophobic surface: 399.822	Hydrophilic surface: 240.014

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:

MMs00370123
ASINEX-ZINC04762958