MMsINC Database Search


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MMsINC code: MMs02543082

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1ccccc1C#Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2688 kcal/mol

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

Topological Properties
Globularity: 9.81954e-07	Sterimol/B1: 2.09816	Sterimol/B2: 2.10173	Sterimol/B3: 3.9793
Sterimol/B4: 4.28555	Sterimol/L: 14.7039

Surface and Volume Properties
Accessible surface: 435.896	Positive charged surface: 229.141	Negative charged surface: 206.755	Volume: 208.125
Hydrophobic surface: 390.281	Hydrophilic surface: 45.615

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.