MMsINC Database Search


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MMsINC code: MMs03230931

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1nccc1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14N2/c1-3-7-13(8-4-1)16(15-11-12-17-18-15)14-9-5-2-6-10-14/h1-12,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6442 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.41923	SlogP: 3.5899	Reactive groups: 0

Topological Properties
Globularity: 0.34331	Sterimol/B1: 2.57862	Sterimol/B2: 3.44334	Sterimol/B3: 4.25941
Sterimol/B4: 7.90959	Sterimol/L: 11.688

Surface and Volume Properties
Accessible surface: 460.762	Positive charged surface: 264.759	Negative charged surface: 196.003	Volume: 241.25
Hydrophobic surface: 420.004	Hydrophilic surface: 40.758

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.