MMsINC Database Search


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MMsINC code: MMs01615569

Type: Neutral
Formula: C₁₃H₉N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ncccc1

InChI:

InChI=1/C13H9N3O/c17-13-12(16-11-7-3-4-8-14-11)9-5-1-2-6-10(9)15-13/h1-8H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4321 kcal/mol

Physical Properties
Molecular Weight: 223.235 g/mol	logS: -3.01247	SlogP: 2.1545	Reactive groups: 0

Topological Properties
Globularity: 0.106055	Sterimol/B1: 2.42821	Sterimol/B2: 3.39281	Sterimol/B3: 3.94667
Sterimol/B4: 7.53984	Sterimol/L: 11.78

Surface and Volume Properties
Accessible surface: 417.158	Positive charged surface: 241.648	Negative charged surface: 175.51	Volume: 209.75
Hydrophobic surface: 294.68	Hydrophilic surface: 122.478

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.