MMsINC Database Search


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MMsINC code: MMs02827314

Type: Neutral
Formula: C₁₂H₉N

SMILES:

N#Cc1cc(cc2c1cccc2)C

InChI:

InChI=1/C12H9N/c1-9-6-10-4-2-3-5-12(10)11(7-9)8-13/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.749 kcal/mol

Physical Properties
Molecular Weight: 167.211 g/mol	logS: -4.08761	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.012375	Sterimol/B1: 2.1032	Sterimol/B2: 2.51218	Sterimol/B3: 3.60638
Sterimol/B4: 6.7123	Sterimol/L: 11.0524

Surface and Volume Properties
Accessible surface: 367.503	Positive charged surface: 183.478	Negative charged surface: 173.123	Volume: 177.25
Hydrophobic surface: 297.061	Hydrophilic surface: 70.442

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.