MMsINC Database Search


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MMsINC code: MMs02347940

Type: Neutral
Formula: C₈H₉N₂+

SMILES:

[n+]1(cc(ccc1)C#N)CC

InChI:

InChI=1/C8H9N2/c1-2-10-5-3-4-8(6-9)7-10/h3-5,7H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0925 kcal/mol

Physical Properties
Molecular Weight: 133.174 g/mol	logS: -0.6745	SlogP: 1.13208	Reactive groups: 0

Topological Properties
Globularity: 0.0923433	Sterimol/B1: 2.08669	Sterimol/B2: 3.40347	Sterimol/B3: 4.03446
Sterimol/B4: 4.66825	Sterimol/L: 10.5463

Surface and Volume Properties
Accessible surface: 337.975	Positive charged surface: 225.63	Negative charged surface: 112.345	Volume: 143.875
Hydrophobic surface: 200.134	Hydrophilic surface: 137.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.