MMsINC Database Search


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MMsINC code: MMs02385193

Type: Neutral
Formula: C₈H₉N

SMILES:

N=Cc1ccc(cc1)C

InChI:

InChI=1/C8H9N/c1-7-2-4-8(6-9)5-3-7/h2-6,9H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4736 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -2.06567	SlogP: 1.99269	Reactive groups: 0

Topological Properties
Globularity: 0.0151773	Sterimol/B1: 2.09757	Sterimol/B2: 2.51429	Sterimol/B3: 2.92323
Sterimol/B4: 4.4969	Sterimol/L: 10.7087

Surface and Volume Properties
Accessible surface: 313.614	Positive charged surface: 198.681	Negative charged surface: 114.933	Volume: 134.625
Hydrophobic surface: 240.382	Hydrophilic surface: 73.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.