MMsINC Database Search


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MMsINC code: MMs03171233

Type: Neutral
Formula: C₁₀H₉N

SMILES:

N#CC1CC1c1ccccc1

InChI:

InChI=1/C10H9N/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6687 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -1.77893	SlogP: 2.31368	Reactive groups: 0

Topological Properties
Globularity: 0.165345	Sterimol/B1: 2.93812	Sterimol/B2: 3.46236	Sterimol/B3: 4.21799
Sterimol/B4: 4.29325	Sterimol/L: 9.92774

Surface and Volume Properties
Accessible surface: 341.525	Positive charged surface: 191.83	Negative charged surface: 149.695	Volume: 155.125
Hydrophobic surface: 255.953	Hydrophilic surface: 85.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.