MMsINC Database Search


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MMsINC code: MMs02808071

Type: Neutral
Formula: C₈H₉N

SMILES:

n1ccccc1\C=C\C

InChI:

InChI=1/C8H9N/c1-2-5-8-6-3-4-7-9-8/h2-7H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.183 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -1.07985	SlogP: 2.1147	Reactive groups: 0

Topological Properties
Globularity: 0.0129871	Sterimol/B1: 2.37495	Sterimol/B2: 2.37553	Sterimol/B3: 3.83292
Sterimol/B4: 3.84793	Sterimol/L: 11.0549

Surface and Volume Properties
Accessible surface: 325.372	Positive charged surface: 207.777	Negative charged surface: 117.595	Volume: 136.875
Hydrophobic surface: 295.028	Hydrophilic surface: 30.344

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.