MMsINC Database Search


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MMsINC code: MMs03250919

Type: Neutral
Formula: C₉H₁₀N+

SMILES:

[N+]1(=CCc2c1cccc2)C

InChI:

InChI=1/C9H10N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5,7H,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.634 kcal/mol

Physical Properties
Molecular Weight: 132.186 g/mol	logS: -1.59521	SlogP: 1.58727	Reactive groups: 0

Topological Properties
Globularity: 0.0377146	Sterimol/B1: 2.37701	Sterimol/B2: 2.38778	Sterimol/B3: 2.72961
Sterimol/B4: 5.26724	Sterimol/L: 10.1624

Surface and Volume Properties
Accessible surface: 324.097	Positive charged surface: 250.181	Negative charged surface: 73.9153	Volume: 146.125
Hydrophobic surface: 297.037	Hydrophilic surface: 27.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.