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MMsINC code: MMs03453578

Type: Neutral
Formula: C₁₆H₁₆N₆

SMILES:

[nH]1c2cc(ccc2nc1CC1Nc2c(N1)cccc2)C(N)=N

InChI:

InChI=1/C16H16N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7,14,19-20H,8H2,(H3,17,18)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5511 kcal/mol

Physical Properties
Molecular Weight: 292.346 g/mol	logS: -3.54114	SlogP: 2.25314	Reactive groups: 0

Topological Properties
Globularity: 0.0566218	Sterimol/B1: 3.31769	Sterimol/B2: 3.47226	Sterimol/B3: 3.54043
Sterimol/B4: 5.02222	Sterimol/L: 17.6398

Surface and Volume Properties
Accessible surface: 544.854	Positive charged surface: 353.381	Negative charged surface: 191.472	Volume: 279
Hydrophobic surface: 343.7	Hydrophilic surface: 201.154

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 3	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

MMs03453579
PUBCHEM-ZINC05939690