MMsINC Database Search


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MMsINC code: MMs00400071

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C([O-])c1ccccc1Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O4/c16-13(17)11-3-1-2-4-12(11)14-9-5-7-10(8-6-9)15(18)19/h1-8,14H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.657 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -4.02528	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0226055	Sterimol/B1: 2.40127	Sterimol/B2: 2.79854	Sterimol/B3: 3.24818
Sterimol/B4: 5.9001	Sterimol/L: 14.2875

Surface and Volume Properties
Accessible surface: 444.016	Positive charged surface: 181.154	Negative charged surface: 262.862	Volume: 223.625
Hydrophobic surface: 281.806	Hydrophilic surface: 162.21

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

MMs00400070
ASINEX-ZINC04903889