MMsINC Database Search


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MMsINC code: MMs02623895

Type: Ionized
Formula: C₁₂H₉N₂O₄-

SMILES:

O=C([O-])Cn1cc(c2c1cccc2)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0902 kcal/mol

Physical Properties
Molecular Weight: 245.214 g/mol	logS: -2.83192	SlogP: 0.905	Reactive groups: 1

Topological Properties
Globularity: 0.0379287	Sterimol/B1: 2.56264	Sterimol/B2: 2.78197	Sterimol/B3: 3.17104
Sterimol/B4: 8.24393	Sterimol/L: 12.7486

Surface and Volume Properties
Accessible surface: 431.844	Positive charged surface: 169.214	Negative charged surface: 257.401	Volume: 215.375
Hydrophobic surface: 249.927	Hydrophilic surface: 181.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02623894
PHARMEK-ZINC01884607