MMsINC Database Search


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MMsINC code: MMs03330933

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

[nH]1ncc2c1C(CCC2)C

InChI:

InChI=1/C8H12N2/c1-6-3-2-4-7-5-9-10-8(6)7/h5-6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9852 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.1115	SlogP: 1.84947	Reactive groups: 0

Topological Properties
Globularity: 0.15988	Sterimol/B1: 2.54556	Sterimol/B2: 3.28178	Sterimol/B3: 4.34681
Sterimol/B4: 4.66269	Sterimol/L: 9.19442

Surface and Volume Properties
Accessible surface: 319.615	Positive charged surface: 249.978	Negative charged surface: 69.6362	Volume: 145.25
Hydrophobic surface: 240.612	Hydrophilic surface: 79.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.