MMsINC Database Search


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MMsINC code: MMs00849506

Type: Neutral
Formula: C₈H₈N₂

SMILES:

[nH]1ncc2c1cccc2C

InChI:

InChI=1/C8H8N2/c1-6-3-2-4-8-7(6)5-9-10-8/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0322 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -2.14152	SlogP: 1.87132	Reactive groups: 0

Topological Properties
Globularity: 0.0252108	Sterimol/B1: 2.10446	Sterimol/B2: 2.51221	Sterimol/B3: 3.86168
Sterimol/B4: 5.14729	Sterimol/L: 9.16396

Surface and Volume Properties
Accessible surface: 308.585	Positive charged surface: 187.501	Negative charged surface: 115.797	Volume: 135.5
Hydrophobic surface: 248.488	Hydrophilic surface: 60.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.