MMsINC Database Search


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MMsINC code: MMs01891957

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

O=C1N(CCC(=O)C=[N+]=[N-])C(=O)c2c1cccc2

InChI:

InChI=1/C12H9N3O3/c13-14-7-8(16)5-6-15-11(17)9-3-1-2-4-10(9)12(15)18/h1-4,7H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2633 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -2.40202	SlogP: 0.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0529186	Sterimol/B1: 3.01093	Sterimol/B2: 3.3064	Sterimol/B3: 3.50761
Sterimol/B4: 4.68909	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 451.902	Positive charged surface: 202.617	Negative charged surface: 249.285	Volume: 213.375
Hydrophobic surface: 271.539	Hydrophilic surface: 180.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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.