MMsINC Database Search


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MMsINC code: MMs03216862

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2c(c3c1nccc3C)cccc2

InChI:

InChI=1/C12H10N2/c1-8-6-7-13-12-11(8)9-4-2-3-5-10(9)14-12/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.756 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -4.44686	SlogP: 3.02452	Reactive groups: 0

Topological Properties
Globularity: 0.0103933	Sterimol/B1: 1.969	Sterimol/B2: 2.10467	Sterimol/B3: 2.51235
Sterimol/B4: 6.45364	Sterimol/L: 11.6122

Surface and Volume Properties
Accessible surface: 376.844	Positive charged surface: 227.376	Negative charged surface: 137.545	Volume: 182.375
Hydrophobic surface: 335.936	Hydrophilic surface: 40.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.