MMsINC Database Search


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MMsINC code: MMs02912507

Type: Neutral
Formula: C₈H₁₀IN

SMILES:

Ic1cc(C)c(N)cc1C

InChI:

InChI=1/C8H10IN/c1-5-4-8(10)6(2)3-7(5)9/h3-4H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7716 kcal/mol

Physical Properties
Molecular Weight: 247.079 g/mol	logS: -2.41822	SlogP: 2.49024	Reactive groups: 0

Topological Properties
Globularity: 0.0309797	Sterimol/B1: 2.51208	Sterimol/B2: 2.51468	Sterimol/B3: 3.72934
Sterimol/B4: 5.53622	Sterimol/L: 9.70535

Surface and Volume Properties
Accessible surface: 356.374	Positive charged surface: 176.051	Negative charged surface: 180.323	Volume: 168.375
Hydrophobic surface: 304.778	Hydrophilic surface: 51.596

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.