MMsINC Database Search


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MMsINC code: MMs02448871

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

Oc1ccc(N=Nc2cc([N+](=O)[O-])ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5391 kcal/mol

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

Topological Properties
Globularity: 0.00170376	Sterimol/B1: 2.09962	Sterimol/B2: 2.23782	Sterimol/B3: 2.52448
Sterimol/B4: 6.35958	Sterimol/L: 15.6708

Surface and Volume Properties
Accessible surface: 457.705	Positive charged surface: 210.067	Negative charged surface: 247.638	Volume: 215.625
Hydrophobic surface: 322.673	Hydrophilic surface: 135.032

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.