MMsINC Database Search


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MMsINC code: MMs02701988

Type: Neutral
Formula: C₆H₇IN+

SMILES:

Ic1[n+](cccc1)C

InChI:

InChI=1/C6H7IN/c1-8-5-3-2-4-6(8)7/h2-5H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4454 kcal/mol

Physical Properties
Molecular Weight: 220.033 g/mol	logS: -1.29914	SlogP: 1.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0314766	Sterimol/B1: 2.3663	Sterimol/B2: 2.51307	Sterimol/B3: 3.40313
Sterimol/B4: 5.38586	Sterimol/L: 8.70844

Surface and Volume Properties
Accessible surface: 311.738	Positive charged surface: 168.522	Negative charged surface: 143.216	Volume: 138.375
Hydrophobic surface: 265.932	Hydrophilic surface: 45.806

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.