MMsINC Database Search


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MMsINC code: MMs02110434

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C14H11N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9516 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -3.77546	SlogP: 2.66861	Reactive groups: 0

Topological Properties
Globularity: 3.23041e-07	Sterimol/B1: 2.09969	Sterimol/B2: 2.10074	Sterimol/B3: 3.63085
Sterimol/B4: 3.63156	Sterimol/L: 15.4846

Surface and Volume Properties
Accessible surface: 445.773	Positive charged surface: 238.933	Negative charged surface: 206.84	Volume: 208.25
Hydrophobic surface: 385.766	Hydrophilic surface: 60.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.