MMsINC Database Search


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MMsINC code: MMs00024127

Type: Neutral
Formula: C₆H₈N₂

SMILES:

n1cc(N)c(cc1)C

InChI:

InChI=1/C6H8N2/c1-5-2-3-8-4-6(5)7/h2-4H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9709 kcal/mol

Physical Properties
Molecular Weight: 108.144 g/mol	logS: -0.00809	SlogP: 0.97222	Reactive groups: 0

Topological Properties
Globularity: 0.03522	Sterimol/B1: 2.10098	Sterimol/B2: 2.42307	Sterimol/B3: 2.51208
Sterimol/B4: 5.55767	Sterimol/L: 8.37672

Surface and Volume Properties
Accessible surface: 283.421	Positive charged surface: 212.304	Negative charged surface: 71.1167	Volume: 114.375
Hydrophobic surface: 215.487	Hydrophilic surface: 67.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.