MMsINC Database Search


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MMsINC code: MMs00845540

Type: Tautomer
Formula: C₁₂H₉N₃

SMILES:

[nH]1c2cccnc2nc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.522 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -4.46916	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 1.7515e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09908	Sterimol/B3: 3.69074
Sterimol/B4: 3.69795	Sterimol/L: 13.7698

Surface and Volume Properties
Accessible surface: 398.854	Positive charged surface: 231.883	Negative charged surface: 166.971	Volume: 191.625
Hydrophobic surface: 340.909	Hydrophilic surface: 57.945

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

search links for this molecule:

Parent related molecule:

MMs00845539
CHEMDIV-ZINC00244067