MMsINC Database Search


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MMsINC code: MMs03211214

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

n1ccc(cc1CCC)C#N

InChI:

InChI=1/C9H10N2/c1-2-3-9-6-8(7-10)4-5-11-9/h4-6H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0794 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.50805	SlogP: 1.90575	Reactive groups: 0

Topological Properties
Globularity: 0.0533929	Sterimol/B1: 2.73145	Sterimol/B2: 3.27401	Sterimol/B3: 3.96689
Sterimol/B4: 4.48828	Sterimol/L: 12.0515

Surface and Volume Properties
Accessible surface: 358.682	Positive charged surface: 239.357	Negative charged surface: 119.325	Volume: 157.75
Hydrophobic surface: 249.965	Hydrophilic surface: 108.717

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.