MMsINC Database Search


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MMsINC code: MMs03415362

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H9N3O3/c16-12-7-6-10(8-11(12)15(17)18)14-13-9-4-2-1-3-5-9/h1-8,16H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4226 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -3.70596	SlogP: 3.7158	Reactive groups: 0

Topological Properties
Globularity: 0.00178295	Sterimol/B1: 2.10059	Sterimol/B2: 2.2331	Sterimol/B3: 4.25165
Sterimol/B4: 4.64632	Sterimol/L: 15.1024

Surface and Volume Properties
Accessible surface: 456.238	Positive charged surface: 211.303	Negative charged surface: 244.935	Volume: 214.125
Hydrophobic surface: 335.859	Hydrophilic surface: 120.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.