MMsINC Database Search


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MMsINC code: MMs03241231

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1c(cc(cc1N)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7463 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.46103	SlogP: 1.46784	Reactive groups: 0

Topological Properties
Globularity: 0.0326717	Sterimol/B1: 2.51214	Sterimol/B2: 2.51462	Sterimol/B3: 4.15279
Sterimol/B4: 5.09809	Sterimol/L: 9.53907

Surface and Volume Properties
Accessible surface: 333.733	Positive charged surface: 226.469	Negative charged surface: 107.264	Volume: 147.625
Hydrophobic surface: 236.423	Hydrophilic surface: 97.31

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.