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MMsINC code: MMs00585472

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H10N2O3/c16-13-7-3-11(4-8-13)14-9-10-1-5-12(6-2-10)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)=65.5108 kcal/mol

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

Topological Properties
Globularity: 0.0195653	Sterimol/B1: 2.19662	Sterimol/B2: 2.43472	Sterimol/B3: 3.12604
Sterimol/B4: 4.97862	Sterimol/L: 16.2691

Surface and Volume Properties
Accessible surface: 469.497	Positive charged surface: 229.654	Negative charged surface: 239.843	Volume: 222.375
Hydrophobic surface: 319.573	Hydrophilic surface: 149.924

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

MMs00585473
CHEMBRIDGE-ZINC00064577