MMsINC Database Search


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MMsINC code: MMs01738939

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C11H10N2O3/c1-16-10-2-3-11-8(7-10)6-9(12-11)4-5-13(14)15/h2-7,12H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.467 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.88492	SlogP: 2.4239	Reactive groups: 1

Topological Properties
Globularity: 0.00470457	Sterimol/B1: 2.37427	Sterimol/B2: 2.37485	Sterimol/B3: 3.96754
Sterimol/B4: 3.98977	Sterimol/L: 15.6399

Surface and Volume Properties
Accessible surface: 429.883	Positive charged surface: 228.832	Negative charged surface: 194.541	Volume: 200.5
Hydrophobic surface: 315.327	Hydrophilic surface: 114.556

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