MMsINC Database Search


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MMsINC code: MMs00083472

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0888 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.46649	SlogP: 3.351	Reactive groups: 0

Topological Properties
Globularity: 0.127488	Sterimol/B1: 2.177	Sterimol/B2: 3.30808	Sterimol/B3: 4.65955
Sterimol/B4: 5.76948	Sterimol/L: 12.1328

Surface and Volume Properties
Accessible surface: 421.512	Positive charged surface: 244.954	Negative charged surface: 176.558	Volume: 215.875
Hydrophobic surface: 383.307	Hydrophilic surface: 38.205

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.