MMsINC Database Search


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MMsINC code: MMs02229893

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

N#CC=1CC(CCC=1C#N)c1ccccc1

InChI:

InChI=1/C14H12N2/c15-9-13-7-6-12(8-14(13)10-16)11-4-2-1-3-5-11/h1-5,12H,6-8H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9013 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.31556	SlogP: 3.29787	Reactive groups: 0

Topological Properties
Globularity: 0.139721	Sterimol/B1: 3.43317	Sterimol/B2: 3.81687	Sterimol/B3: 3.8498
Sterimol/B4: 4.68921	Sterimol/L: 14.0367

Surface and Volume Properties
Accessible surface: 432.612	Positive charged surface: 230.444	Negative charged surface: 202.168	Volume: 217.5
Hydrophobic surface: 296.012	Hydrophilic surface: 136.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.