MMsINC Database Search


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MMsINC code: MMs00823834

Type: Ionized
Formula: C₁₅H₁₁N₂O₄-

SMILES:

O=C([O-])c1ccc(cc1)\C=N/c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C15H12N2O4/c1-10-8-13(17(20)21)6-7-14(10)16-9-11-2-4-12(5-3-11)15(18)19/h2-9H,1H3,(H,18,19)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2814 kcal/mol

Physical Properties
Molecular Weight: 283.263 g/mol	logS: -4.49017	SlogP: 2.01732	Reactive groups: 0

Topological Properties
Globularity: 0.242387	Sterimol/B1: 2.60463	Sterimol/B2: 2.95489	Sterimol/B3: 5.23836
Sterimol/B4: 7.31457	Sterimol/L: 12.7676

Surface and Volume Properties
Accessible surface: 488.695	Positive charged surface: 221.512	Negative charged surface: 267.184	Volume: 257.125
Hydrophobic surface: 294.008	Hydrophilic surface: 194.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00823833
CHEMBRIDGE-ZINC04996183