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MMsINC code: MMs03047593

Type: Neutral
Formula: C₁₂H₁₅IN₂

SMILES:

Ic1cc(cc2c1[nH]cc2CCCN)C

InChI:

InChI=1/C12H15IN2/c1-8-5-10-9(3-2-4-14)7-15-12(10)11(13)6-8/h5-7,15H,2-4,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.566 kcal/mol

Physical Properties
Molecular Weight: 314.17 g/mol	logS: -3.06838	SlogP: 2.97219	Reactive groups: 0

Topological Properties
Globularity: 0.0660117	Sterimol/B1: 2.1288	Sterimol/B2: 2.90451	Sterimol/B3: 3.51621
Sterimol/B4: 7.52776	Sterimol/L: 13.5583

Surface and Volume Properties
Accessible surface: 472.665	Positive charged surface: 271.624	Negative charged surface: 196.543	Volume: 236.875
Hydrophobic surface: 368.158	Hydrophilic surface: 104.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs03047594
PUBCHEM-ZINC03698506