MMsINC Database Search


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MMsINC code: MMs00023078

Type: Neutral
Formula: C₈H₈N₂

SMILES:

[nH]1c2c(cccc2N)cc1

InChI:

InChI=1/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.599 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.39566	SlogP: 1.7501	Reactive groups: 0

Topological Properties
Globularity: 2.06715e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 2.70338
Sterimol/B4: 5.75163	Sterimol/L: 9.50508

Surface and Volume Properties
Accessible surface: 312.585	Positive charged surface: 179.737	Negative charged surface: 126.463	Volume: 134.875
Hydrophobic surface: 208.485	Hydrophilic surface: 104.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.