MMsINC Database Search


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MMsINC code: MMs02138226

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1ccc(Nc2ccncc2)cc1

InChI:

InChI=1/C10H9N3/c1-5-11-6-2-9(1)13-10-3-7-12-8-4-10/h1-8H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7738 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -0.48892	SlogP: 2.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0731672	Sterimol/B1: 2.43651	Sterimol/B2: 2.46035	Sterimol/B3: 3.26584
Sterimol/B4: 4.92627	Sterimol/L: 11.9185

Surface and Volume Properties
Accessible surface: 363.359	Positive charged surface: 274.111	Negative charged surface: 89.2478	Volume: 171.5
Hydrophobic surface: 311.926	Hydrophilic surface: 51.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.