MMsINC Database Search


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MMsINC code: MMs02305850

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

N(c1ccc(N)cc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3994 kcal/mol

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

Topological Properties
Globularity: 0.036688	Sterimol/B1: 2.90211	Sterimol/B2: 2.95002	Sterimol/B3: 3.0541
Sterimol/B4: 4.75418	Sterimol/L: 15.3092

Surface and Volume Properties
Accessible surface: 459.487	Positive charged surface: 270.382	Negative charged surface: 180.731	Volume: 240.25
Hydrophobic surface: 378.972	Hydrophilic surface: 80.515

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.