MMsINC Database Search


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MMsINC code: MMs00049347

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

[nH]1ncc(c1)-c1c2c(ncc1)cccc2

InChI:

InChI=1/C12H9N3/c1-2-4-12-11(3-1)10(5-6-13-12)9-7-14-15-8-9/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0216 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -2.83584	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 0.0513561	Sterimol/B1: 2.55949	Sterimol/B2: 2.65094	Sterimol/B3: 3.36078
Sterimol/B4: 7.27511	Sterimol/L: 11.6604

Surface and Volume Properties
Accessible surface: 384.59	Positive charged surface: 233.596	Negative charged surface: 145.74	Volume: 190
Hydrophobic surface: 278.671	Hydrophilic surface: 105.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.