MMsINC Database Search


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MMsINC code: MMs02192272

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

N(c1cc(N)ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H14N2/c17-14-6-3-7-15(11-14)18-16-9-8-12-4-1-2-5-13(12)10-16/h1-11,18H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.772 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.60396	SlogP: 4.1656	Reactive groups: 0

Topological Properties
Globularity: 0.0539351	Sterimol/B1: 3.05328	Sterimol/B2: 3.1399	Sterimol/B3: 3.30685
Sterimol/B4: 4.9386	Sterimol/L: 14.4071

Surface and Volume Properties
Accessible surface: 460.158	Positive charged surface: 269.951	Negative charged surface: 181.833	Volume: 242.5
Hydrophobic surface: 378.403	Hydrophilic surface: 81.755

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.