MMsINC Database Search


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MMsINC code: MMs00420477

Type: Ionized
Formula: C₁₆H₁₃N₂O₆-

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]

InChI:

InChI=1/C16H14N2O6/c1-2-24-14-6-4-3-5-13(14)17-15(19)12-9-10(18(22)23)7-8-11(12)16(20)21/h3-9H,2H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6581 kcal/mol

Physical Properties
Molecular Weight: 329.288 g/mol	logS: -4.75254	SlogP: 1.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0640727	Sterimol/B1: 1.969	Sterimol/B2: 2.55962	Sterimol/B3: 5.08624
Sterimol/B4: 8.73577	Sterimol/L: 15.3391

Surface and Volume Properties
Accessible surface: 535.882	Positive charged surface: 260.241	Negative charged surface: 275.64	Volume: 287
Hydrophobic surface: 343.186	Hydrophilic surface: 192.696

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:

MMs00420476
ASINEX-ZINC04976856