MMsINC Database Search


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MMsINC code: MMs02389586

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

n1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3068 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.00092	SlogP: 3.252	Reactive groups: 0

Topological Properties
Globularity: 0.149499	Sterimol/B1: 2.41727	Sterimol/B2: 2.72738	Sterimol/B3: 3.81767
Sterimol/B4: 5.90911	Sterimol/L: 11.4081

Surface and Volume Properties
Accessible surface: 379.392	Positive charged surface: 248.317	Negative charged surface: 131.075	Volume: 193
Hydrophobic surface: 364.878	Hydrophilic surface: 14.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.