MMsINC Database Search


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MMsINC code: MMs03380727

Type: Neutral
Formula: C₁₃H₁₂IN

SMILES:

Ic1ccccc1-c1cc(ccc1)CN

InChI:

InChI=1/C13H12IN/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-8H,9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5132 kcal/mol

Physical Properties
Molecular Weight: 309.15 g/mol	logS: -4.4677	SlogP: 3.6833	Reactive groups: 0

Topological Properties
Globularity: 0.097331	Sterimol/B1: 2.27653	Sterimol/B2: 2.33408	Sterimol/B3: 4.88613
Sterimol/B4: 6.17742	Sterimol/L: 12.4913

Surface and Volume Properties
Accessible surface: 444.757	Positive charged surface: 231.328	Negative charged surface: 209.528	Volume: 229.125
Hydrophobic surface: 370.692	Hydrophilic surface: 74.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03380728
PUBCHEM-ZINC05768184