MMsINC Database Search


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MMsINC code: MMs02405163

Type: Neutral
Formula: C₁₃H₁₂N+

SMILES:

[n+]1(ccccc1)\C=C/c1ccccc1

InChI:

InChI=1/C13H12N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1-12H/q+1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4692 kcal/mol

Physical Properties
Molecular Weight: 182.246 g/mol	logS: -2.03683	SlogP: 2.602	Reactive groups: 0

Topological Properties
Globularity: 0.150745	Sterimol/B1: 2.42967	Sterimol/B2: 2.66915	Sterimol/B3: 3.92298
Sterimol/B4: 6.0447	Sterimol/L: 11.3478

Surface and Volume Properties
Accessible surface: 390.097	Positive charged surface: 255.854	Negative charged surface: 134.242	Volume: 195.375
Hydrophobic surface: 354.351	Hydrophilic surface: 35.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.