MMsINC Database Search


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MMsINC code: MMs03375296

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

n1ccccc1\C=N\CC

InChI:

InChI=1/C8H10N2/c1-2-9-7-8-5-3-4-6-10-8/h3-7H,2H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7134 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.70775	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0409015	Sterimol/B1: 2.42704	Sterimol/B2: 3.57122	Sterimol/B3: 3.59094
Sterimol/B4: 4.14776	Sterimol/L: 12.1662

Surface and Volume Properties
Accessible surface: 350.081	Positive charged surface: 253.082	Negative charged surface: 96.9997	Volume: 148.5
Hydrophobic surface: 284.693	Hydrophilic surface: 65.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.