MMsINC Database Search


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MMsINC code: MMs02235333

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccccc1\N=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H10N2O3/c16-13-8-4-2-6-11(13)14-9-10-5-1-3-7-12(10)15(17)18/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4617 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -3.7379	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0443061	Sterimol/B1: 2.25022	Sterimol/B2: 2.46841	Sterimol/B3: 3.70926
Sterimol/B4: 6.47457	Sterimol/L: 14.0852

Surface and Volume Properties
Accessible surface: 449.458	Positive charged surface: 227.216	Negative charged surface: 222.242	Volume: 220.625
Hydrophobic surface: 319.393	Hydrophilic surface: 130.065

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