MMsINC Database Search


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MMsINC code: MMs03214379

Type: Neutral
Formula: C₁₀H₉N

SMILES:

N#CCc1cc(ccc1)C=C

InChI:

InChI=1/C10H9N/c1-2-9-4-3-5-10(8-9)6-7-11/h2-5,8H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2573 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.89397	SlogP: 2.39565	Reactive groups: 0

Topological Properties
Globularity: 0.0593887	Sterimol/B1: 2.631	Sterimol/B2: 3.09396	Sterimol/B3: 3.72677
Sterimol/B4: 5.06818	Sterimol/L: 11.4645

Surface and Volume Properties
Accessible surface: 355.116	Positive charged surface: 187.022	Negative charged surface: 168.093	Volume: 158.75
Hydrophobic surface: 240.036	Hydrophilic surface: 115.08

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.