MMsINC Database Search


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MMsINC code: MMs00695026

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C(/[N+](=O)[O-])\C#N

InChI:

InChI=1/C10H8N2O4/c1-16-10-5-7(2-3-9(10)13)4-8(6-11)12(14)15/h2-5,13H,1H3/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7245 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -2.75632	SlogP: 1.54198	Reactive groups: 1

Topological Properties
Globularity: 0.0772403	Sterimol/B1: 1.969	Sterimol/B2: 3.10949	Sterimol/B3: 3.1128
Sterimol/B4: 6.5905	Sterimol/L: 12.5661

Surface and Volume Properties
Accessible surface: 410.85	Positive charged surface: 228.05	Negative charged surface: 182.799	Volume: 190.125
Hydrophobic surface: 204.618	Hydrophilic surface: 206.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.