MMsINC Database Search


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MMsINC code: MMs02494531

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1c(cccc1/C(=N\N=C(/C)\c1nc(ccc1)C)/C)C

InChI:

InChI=1/C16H18N4/c1-11-7-5-9-15(17-11)13(3)19-20-14(4)16-10-6-8-12(2)18-16/h5-10H,1-4H3/b19-13+,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2866 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -2.52156	SlogP: 3.32664	Reactive groups: 0

Topological Properties
Globularity: 0.00849341	Sterimol/B1: 2.51218	Sterimol/B2: 2.51436	Sterimol/B3: 3.54473
Sterimol/B4: 5.70115	Sterimol/L: 17.5844

Surface and Volume Properties
Accessible surface: 548.925	Positive charged surface: 344.314	Negative charged surface: 204.611	Volume: 282.625
Hydrophobic surface: 506.632	Hydrophilic surface: 42.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.