MMsINC Database Search


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MMsINC code: MMs00049201

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

Nc1ccc(cc1)C#Cc1ccc(N)cc1

InChI:

InChI=1/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7982 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.49634	SlogP: 2.25081	Reactive groups: 0

Topological Properties
Globularity: 2.62118e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10329	Sterimol/B3: 2.42138
Sterimol/B4: 4.84203	Sterimol/L: 16.2629

Surface and Volume Properties
Accessible surface: 464.913	Positive charged surface: 272.567	Negative charged surface: 192.346	Volume: 219
Hydrophobic surface: 339.871	Hydrophilic surface: 125.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.