MMsINC Database Search


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MMsINC code: MMs00996892

Type: Neutral
Formula: C₈H₈N₂

SMILES:

[nH]1ncc2cc(ccc12)C

InChI:

InChI=1/C8H8N2/c1-6-2-3-8-7(4-6)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)=31.9932 kcal/mol

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

Topological Properties
Globularity: 0.018524	Sterimol/B1: 2.10286	Sterimol/B2: 2.51217	Sterimol/B3: 3.70398
Sterimol/B4: 4.5277	Sterimol/L: 9.97404

Surface and Volume Properties
Accessible surface: 314.449	Positive charged surface: 194.379	Negative charged surface: 114.442	Volume: 137.5
Hydrophobic surface: 254.434	Hydrophilic surface: 60.015

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.