MMsINC Database Search


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MMsINC code: MMs01739533

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1c-2c(ccc1)/C(=N\c1ccccc1)/c1c-2cccc1

InChI:

InChI=1/C18H12N2/c1-2-7-13(8-3-1)20-18-15-10-5-4-9-14(15)17-16(18)11-6-12-19-17/h1-12H/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6507 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -4.86786	SlogP: 4.2311	Reactive groups: 0

Topological Properties
Globularity: 0.0699149	Sterimol/B1: 3.43919	Sterimol/B2: 3.61008	Sterimol/B3: 3.76304
Sterimol/B4: 6.73603	Sterimol/L: 14.2376

Surface and Volume Properties
Accessible surface: 478.625	Positive charged surface: 281.124	Negative charged surface: 191.737	Volume: 257
Hydrophobic surface: 444.878	Hydrophilic surface: 33.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.