MMsINC Database Search


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MMsINC code: MMs00003346

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(C)(C)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1243 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.03317	SlogP: 1.3348	Reactive groups: 0

Topological Properties
Globularity: 0.0235626	Sterimol/B1: 2.35383	Sterimol/B2: 2.51327	Sterimol/B3: 2.51479
Sterimol/B4: 4.89231	Sterimol/L: 10.685

Surface and Volume Properties
Accessible surface: 338.103	Positive charged surface: 262.02	Negative charged surface: 76.0829	Volume: 151.375
Hydrophobic surface: 276.543	Hydrophilic surface: 61.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.