MMsINC Database Search


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MMsINC code: MMs00020464

Type: Neutral
Formula: C₇H₈IN

SMILES:

Ic1cc(N)c(cc1)C

InChI:

InChI=1/C7H8IN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0126 kcal/mol

Physical Properties
Molecular Weight: 233.052 g/mol	logS: -2.25775	SlogP: 2.18182	Reactive groups: 0

Topological Properties
Globularity: 0.0252795	Sterimol/B1: 2.35981	Sterimol/B2: 2.51224	Sterimol/B3: 3.19343
Sterimol/B4: 4.9214	Sterimol/L: 10.6098

Surface and Volume Properties
Accessible surface: 337.171	Positive charged surface: 149.94	Negative charged surface: 187.232	Volume: 152.125
Hydrophobic surface: 285.759	Hydrophilic surface: 51.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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.