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MMsINC code: MMs00823820

Type: Ionized
Formula: C₁₆H₁₂N₃O₆-

SMILES:

O(\N=C/c1cc([N+](=O)[O-])ccc1)CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13N3O6/c20-15(18-14-7-2-1-6-13(14)16(21)22)10-25-17-9-11-4-3-5-12(8-11)19(23)24/h1-9H,10H2,(H,18,20)(H,21,22)/p-1/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3867 kcal/mol

Physical Properties
Molecular Weight: 342.287 g/mol	logS: -4.63505	SlogP: 0.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0288615	Sterimol/B1: 3.12695	Sterimol/B2: 3.33911	Sterimol/B3: 3.61486
Sterimol/B4: 6.3731	Sterimol/L: 17.3992

Surface and Volume Properties
Accessible surface: 572.68	Positive charged surface: 275.428	Negative charged surface: 297.252	Volume: 294.125
Hydrophobic surface: 344.67	Hydrophilic surface: 228.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00823819
CHEMBRIDGE-ZINC04996151