MMsINC Database Search


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MMsINC code: MMs00353490

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O=C(Nc1c(cccc1C)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12N2O5/c1-9-3-2-4-12(15(19)20)13(9)16-14(18)10-5-7-11(8-6-10)17(21)22/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2986 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.53542	SlogP: 1.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0450301	Sterimol/B1: 2.03868	Sterimol/B2: 2.52746	Sterimol/B3: 3.52609
Sterimol/B4: 7.91054	Sterimol/L: 15.6858

Surface and Volume Properties
Accessible surface: 494.291	Positive charged surface: 218.75	Negative charged surface: 275.541	Volume: 260.625
Hydrophobic surface: 316.865	Hydrophilic surface: 177.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00353489
ASINEX-ZINC04578335