MMsINC Database Search


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MMsINC code: MMs03377686

Type: Neutral
Formula: C₁₃H₁₂IN

SMILES:

Ic1cc(ccc1)-c1ccccc1CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2693 kcal/mol

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

Topological Properties
Globularity: 0.156708	Sterimol/B1: 3.32071	Sterimol/B2: 3.8533	Sterimol/B3: 4.41857
Sterimol/B4: 5.02155	Sterimol/L: 12.4791

Surface and Volume Properties
Accessible surface: 443.106	Positive charged surface: 209.881	Negative charged surface: 230.701	Volume: 228.5
Hydrophobic surface: 383.991	Hydrophilic surface: 59.115

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

MMs03377687
PUBCHEM-ZINC05764205