MMsINC Database Search


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MMsINC code: MMs03377672

Type: Neutral
Formula: C₁₃H₁₂IN

SMILES:

Ic1ccc(cc1)-c1ccccc1CN

InChI:

InChI=1/C13H12IN/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(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)=53.6375 kcal/mol

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

Topological Properties
Globularity: 0.14539	Sterimol/B1: 3.19674	Sterimol/B2: 3.47417	Sterimol/B3: 3.60748
Sterimol/B4: 5.05425	Sterimol/L: 14.0266

Surface and Volume Properties
Accessible surface: 448.404	Positive charged surface: 224.091	Negative charged surface: 221.423	Volume: 229.625
Hydrophobic surface: 385.217	Hydrophilic surface: 63.187

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

MMs03377673
PUBCHEM-ZINC05764198