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MMsINC code: MMs02683447

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C15H12N2O5/c1-9-12(3-2-4-13(9)17(21)22)14(18)16-11-7-5-10(6-8-11)15(19)20/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)=76.3206 kcal/mol

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

Topological Properties
Globularity: 0.0483278	Sterimol/B1: 2.17038	Sterimol/B2: 2.85161	Sterimol/B3: 3.56257
Sterimol/B4: 6.61258	Sterimol/L: 16.4098

Surface and Volume Properties
Accessible surface: 512.746	Positive charged surface: 212.405	Negative charged surface: 300.342	Volume: 262.75
Hydrophobic surface: 315.883	Hydrophilic surface: 196.863

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:

MMs02683446
PUBCHEM-ZINC00436597