MMsINC Database Search


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MMsINC code: MMs00339836

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1cnc2n(nnc2c1N1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C16H18N6/c1-3-7-13(8-4-1)11-22-16-14(19-20-22)15(17-12-18-16)21-9-5-2-6-10-21/h1,3-4,7-8,12H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.884 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -3.47875	SlogP: 2.5263	Reactive groups: 0

Topological Properties
Globularity: 0.0937586	Sterimol/B1: 2.40833	Sterimol/B2: 3.38346	Sterimol/B3: 5.70727
Sterimol/B4: 6.09369	Sterimol/L: 15.0478

Surface and Volume Properties
Accessible surface: 537.689	Positive charged surface: 376.07	Negative charged surface: 161.619	Volume: 284.75
Hydrophobic surface: 423.69	Hydrophilic surface: 113.999

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.