MMsINC Database Search


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MMsINC code: MMs03211702

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(CC)c1ccccc1N

InChI:

InChI=1/C8H12N2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8241 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.22943	SlogP: 1.7006	Reactive groups: 0

Topological Properties
Globularity: 0.0245991	Sterimol/B1: 2.3764	Sterimol/B2: 2.37804	Sterimol/B3: 4.23439
Sterimol/B4: 4.32947	Sterimol/L: 11.2226

Surface and Volume Properties
Accessible surface: 339.056	Positive charged surface: 235.338	Negative charged surface: 103.718	Volume: 149.375
Hydrophobic surface: 247.693	Hydrophilic surface: 91.363

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.