MMsINC Database Search


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MMsINC code: MMs03222885

Type: Neutral
Formula: C₈H₉N

SMILES:

n1ccccc1C(C)=C

InChI:

InChI=1/C8H9N/c1-7(2)8-5-3-4-6-9-8/h3-6H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0755 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -0.7664	SlogP: 2.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0180292	Sterimol/B1: 2.09861	Sterimol/B2: 2.51217	Sterimol/B3: 2.76967
Sterimol/B4: 4.80002	Sterimol/L: 10.0279

Surface and Volume Properties
Accessible surface: 313.739	Positive charged surface: 192.675	Negative charged surface: 121.064	Volume: 134.5
Hydrophobic surface: 264.686	Hydrophilic surface: 49.053

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.