MMsINC Database Search


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MMsINC code: MMs03232048

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

n1cc(ccc1)\C=N\C(C)(C)C

InChI:

InChI=1/C10H14N2/c1-10(2,3)12-8-9-5-4-6-11-7-9/h4-8H,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8193 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.20925	SlogP: 2.299	Reactive groups: 0

Topological Properties
Globularity: 0.0943428	Sterimol/B1: 2.37585	Sterimol/B2: 2.83184	Sterimol/B3: 4.27895
Sterimol/B4: 4.87338	Sterimol/L: 12.2843

Surface and Volume Properties
Accessible surface: 389.692	Positive charged surface: 277.995	Negative charged surface: 111.698	Volume: 182.625
Hydrophobic surface: 309.943	Hydrophilic surface: 79.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.