MMsINC Database Search


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MMsINC code: MMs00047456

Type: Neutral
Formula: C₇H₇N₂+

SMILES:

[n+]1(ccccc1C#N)C

InChI:

InChI=1/C7H7N2/c1-9-5-3-2-4-7(9)6-8/h2-5H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3995 kcal/mol

Physical Properties
Molecular Weight: 119.147 g/mol	logS: -0.50021	SlogP: 0.741984	Reactive groups: 0

Topological Properties
Globularity: 0.0299908	Sterimol/B1: 2.1009	Sterimol/B2: 2.51312	Sterimol/B3: 3.03355
Sterimol/B4: 5.38934	Sterimol/L: 8.70089

Surface and Volume Properties
Accessible surface: 301.033	Positive charged surface: 198.846	Negative charged surface: 102.187	Volume: 125.125
Hydrophobic surface: 184.461	Hydrophilic surface: 116.572

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.