MMsINC Database Search


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MMsINC code: MMs03449824

Type: Neutral
Formula: C₆H₈N₂

SMILES:

n1c(cccc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.72438 kcal/mol

Physical Properties
Molecular Weight: 108.144 g/mol	logS: -0.47227	SlogP: 0.97222	Reactive groups: 0

Topological Properties
Globularity: 0.0244649	Sterimol/B1: 2.0983	Sterimol/B2: 2.51204	Sterimol/B3: 2.74856
Sterimol/B4: 5.13845	Sterimol/L: 9.15343

Surface and Volume Properties
Accessible surface: 292.43	Positive charged surface: 191.243	Negative charged surface: 101.187	Volume: 115.125
Hydrophobic surface: 203.92	Hydrophilic surface: 88.51

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.