MMsINC Database Search


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MMsINC code: MMs03912118

Type: Neutral
Formula: C₈H₉N₂+

SMILES:

[n+]1(ccccc1C)CC#N

InChI:

InChI=1/C8H9N2/c1-8-4-2-3-6-10(8)7-5-9/h2-4,6H,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8294 kcal/mol

Physical Properties
Molecular Weight: 133.174 g/mol	logS: -0.68712	SlogP: 1.0725	Reactive groups: 0

Topological Properties
Globularity: 0.128811	Sterimol/B1: 2.44307	Sterimol/B2: 2.46588	Sterimol/B3: 3.96159
Sterimol/B4: 5.66789	Sterimol/L: 9.63629

Surface and Volume Properties
Accessible surface: 320.052	Positive charged surface: 198.6	Negative charged surface: 121.452	Volume: 145
Hydrophobic surface: 220.532	Hydrophilic surface: 99.52

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.