MMsINC Database Search


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MMsINC code: MMs00709630

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

n12c(ccc1)C(=NCC2)C

InChI:

InChI=1/C8H10N2/c1-7-8-3-2-5-10(8)6-4-9-7/h2-3,5H,4,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9853 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -0.43091	SlogP: 1.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0945328	Sterimol/B1: 2.72004	Sterimol/B2: 3.11723	Sterimol/B3: 4.29855
Sterimol/B4: 4.99996	Sterimol/L: 9.53143

Surface and Volume Properties
Accessible surface: 326.173	Positive charged surface: 222.957	Negative charged surface: 103.215	Volume: 142.125
Hydrophobic surface: 279.268	Hydrophilic surface: 46.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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.