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MMsINC code: MMs01872017

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

OC(=O)c1ccccc1N(N=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.204 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -3.40795	SlogP: 3.2043	Reactive groups: 0

Topological Properties
Globularity: 0.10328	Sterimol/B1: 2.34951	Sterimol/B2: 4.18916	Sterimol/B3: 4.2868
Sterimol/B4: 5.08574	Sterimol/L: 11.9179

Surface and Volume Properties
Accessible surface: 429.849	Positive charged surface: 209.885	Negative charged surface: 219.964	Volume: 217
Hydrophobic surface: 353.559	Hydrophilic surface: 76.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01872018
IBS-ZINC03882953