MMsINC Database Search


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MMsINC code: MMs00581413

Type: Neutral
Formula: C₁₁H₉N₃O₃

SMILES:

O1c2c(OC1)cc1nc(N)c(cc1c2)C(=O)N

InChI:

InChI=1/C11H9N3O3/c12-10-6(11(13)15)1-5-2-8-9(17-4-16-8)3-7(5)14-10/h1-3H,4H2,(H2,12,14)(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6537 kcal/mol

Physical Properties
Molecular Weight: 231.211 g/mol	logS: -2.21278	SlogP: 0.6446	Reactive groups: 0

Topological Properties
Globularity: 0.00801921	Sterimol/B1: 2.2597	Sterimol/B2: 2.7472	Sterimol/B3: 2.88455
Sterimol/B4: 5.42042	Sterimol/L: 13.3922

Surface and Volume Properties
Accessible surface: 407.37	Positive charged surface: 265.204	Negative charged surface: 136.63	Volume: 194.5
Hydrophobic surface: 171.652	Hydrophilic surface: 235.718

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.