MMsINC Database Search


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MMsINC code: MMs02632540

Type: Neutral
Formula: C₇H₉IN+

SMILES:

IC[n+]1ccccc1C

InChI:

InChI=1/C7H9IN/c1-7-4-2-3-5-9(7)6-8/h2-5H,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5701 kcal/mol

Physical Properties
Molecular Weight: 234.06 g/mol	logS: -1.82352	SlogP: 1.94142	Reactive groups: 1

Topological Properties
Globularity: 0.10157	Sterimol/B1: 2.22599	Sterimol/B2: 2.49129	Sterimol/B3: 4.20848
Sterimol/B4: 5.39	Sterimol/L: 9.35898

Surface and Volume Properties
Accessible surface: 333.318	Positive charged surface: 168.852	Negative charged surface: 164.466	Volume: 155.875
Hydrophobic surface: 306.55	Hydrophilic surface: 26.768

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.