MMsINC Database Search


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MMsINC code: MMs02814503

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

n1c(nc2c(cccc2)c1N)-c1ccccc1N=NN(C)C

InChI:

InChI=1/C16H16N6/c1-22(2)21-20-14-10-6-4-8-12(14)16-18-13-9-5-3-7-11(13)15(17)19-16/h3-10H,1-2H3,(H2,17,18,19)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6192 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -4.69403	SlogP: 3.4393	Reactive groups: 0

Topological Properties
Globularity: 0.00750083	Sterimol/B1: 2.38959	Sterimol/B2: 2.51449	Sterimol/B3: 2.52443
Sterimol/B4: 9.34629	Sterimol/L: 14.8738

Surface and Volume Properties
Accessible surface: 523.962	Positive charged surface: 341.698	Negative charged surface: 171.362	Volume: 285.25
Hydrophobic surface: 454.999	Hydrophilic surface: 68.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.