MMsINC Database Search


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MMsINC code: MMs02623894

Type: Neutral
Formula: C₁₂H₁₀N₂O₄

SMILES:

OC(=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)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3088 kcal/mol

Physical Properties
Molecular Weight: 246.222 g/mol	logS: -2.57147	SlogP: 2.2397	Reactive groups: 1

Topological Properties
Globularity: 0.0523269	Sterimol/B1: 2.54574	Sterimol/B2: 2.99425	Sterimol/B3: 3.19773
Sterimol/B4: 8.1383	Sterimol/L: 12.6865

Surface and Volume Properties
Accessible surface: 449.257	Positive charged surface: 208.247	Negative charged surface: 235.167	Volume: 218.25
Hydrophobic surface: 259.871	Hydrophilic surface: 189.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02623895
PHARMEK-ZINC01884607