MMsINC Database Search


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MMsINC code: MMs02805362

Type: Neutral
Formula: C₈H₉N

SMILES:

n1cc(cc(c1)C)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4681 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -1.07045	SlogP: 2.03302	Reactive groups: 0

Topological Properties
Globularity: 0.0154128	Sterimol/B1: 2.10106	Sterimol/B2: 2.51192	Sterimol/B3: 2.79315
Sterimol/B4: 4.49517	Sterimol/L: 10.7748

Surface and Volume Properties
Accessible surface: 314.892	Positive charged surface: 200.087	Negative charged surface: 114.806	Volume: 133.875
Hydrophobic surface: 259.796	Hydrophilic surface: 55.096

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.