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MMsINC code: MMs01077093

Type: Tautomer
Formula: C₁₆H₁₄N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C=1C(CNC=1O)c1ccccc1

InChI:

InChI=1/C16H14N4O5/c21-15-14(12(9-17-15)10-4-2-1-3-5-10)16(22)19-18-8-11-6-7-13(25-11)20(23)24/h1-8,12,17,21H,9H2,(H,19,22)/b18-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.273 kcal/mol

Physical Properties
Molecular Weight: 342.311 g/mol	logS: -4.48847	SlogP: 1.7945	Reactive groups: 0

Topological Properties
Globularity: 0.0818022	Sterimol/B1: 2.39936	Sterimol/B2: 3.14501	Sterimol/B3: 4.69383
Sterimol/B4: 8.75047	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 586.671	Positive charged surface: 321.839	Negative charged surface: 264.831	Volume: 296.875
Hydrophobic surface: 317.223	Hydrophilic surface: 269.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01077090
CHEMSTAR-ZINC01005072