MMsINC Database Search


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MMsINC code: MMs03925792

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C12H10N2O3/c15-11-5-1-9(2-6-11)13-14(17)10-3-7-12(16)8-4-10/h1-8,15-16H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.222 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.88707	SlogP: 3.0235	Reactive groups: 0

Topological Properties
Globularity: 0.116709	Sterimol/B1: 2.34662	Sterimol/B2: 3.77929	Sterimol/B3: 4.39504
Sterimol/B4: 5.08262	Sterimol/L: 11.5636

Surface and Volume Properties
Accessible surface: 416.076	Positive charged surface: 209.256	Negative charged surface: 206.82	Volume: 204
Hydrophobic surface: 254.518	Hydrophilic surface: 161.558

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: no related molecules available.