MMsINC Database Search


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MMsINC code: MMs00695070

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N(/N=C/c1ccc(cc1)C)=C\c1ccc(cc1)C

InChI:

InChI=1/C16H16N2/c1-13-3-7-15(8-4-13)11-17-18-12-16-9-5-14(2)6-10-16/h3-12H,1-2H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1436 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.44074	SlogP: 3.75644	Reactive groups: 0

Topological Properties
Globularity: 0.00376764	Sterimol/B1: 2.10294	Sterimol/B2: 2.51225	Sterimol/B3: 3.60509
Sterimol/B4: 4.47993	Sterimol/L: 18.315

Surface and Volume Properties
Accessible surface: 524.111	Positive charged surface: 321.24	Negative charged surface: 202.871	Volume: 256.875
Hydrophobic surface: 474.886	Hydrophilic surface: 49.225

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.