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PUBCHEM-ZINC03705621

MMsINC code: MMs03051387

Type: Neutral
Formula: C₈H₁₀IN

SMILES:

Ic1cc(ccc1)C(N)C

InChI:

InChI=1/C8H10IN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8627 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 247.079 g/mol	logS: -2.36853	SlogP: 2.4064	Reactive groups: 0

Topological Properties
Globularity: 0.131367	Sterimol/B1: 2.0901	Sterimol/B2: 3.5024	Sterimol/B3: 4.20932
Sterimol/B4: 5.67442	Sterimol/L: 10.0168

Surface and Volume Properties
Accessible surface: 364.851	Positive charged surface: 170.129	Negative charged surface: 194.722	Volume: 169.875
Hydrophobic surface: 290.198	Hydrophilic surface: 74.653

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

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

MMs03051388
PUBCHEM-ZINC03705621