MMsINC Database Search


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MMsINC code: MMs02806086

Type: Neutral
Formula: C₈H₈N₂

SMILES:

[nH]1c2c(nc1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2703 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.96505	SlogP: 1.87132	Reactive groups: 0

Topological Properties
Globularity: 0.0227466	Sterimol/B1: 2.10528	Sterimol/B2: 2.35521	Sterimol/B3: 2.51216
Sterimol/B4: 5.95756	Sterimol/L: 9.11403

Surface and Volume Properties
Accessible surface: 312.522	Positive charged surface: 210.071	Negative charged surface: 102.451	Volume: 134.5
Hydrophobic surface: 265.605	Hydrophilic surface: 46.917

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.