MMsINC Database Search


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MMsINC code: MMs00015627

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

N#CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6868 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -3.43974	SlogP: 3.34208	Reactive groups: 0

Topological Properties
Globularity: 0.212624	Sterimol/B1: 2.097	Sterimol/B2: 3.49529	Sterimol/B3: 4.25264
Sterimol/B4: 6.45039	Sterimol/L: 11.7077

Surface and Volume Properties
Accessible surface: 417.815	Positive charged surface: 209.988	Negative charged surface: 207.828	Volume: 205.75
Hydrophobic surface: 350.957	Hydrophilic surface: 66.858

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.