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MMsINC code: MMs02347848

Type: Neutral
Formula: C₁₆H₁₆N₆O₂

SMILES:

OC(=O)c1ccc(N(Cc2nc3c(nc2)cc(nc3N)N)C)cc1

InChI:

InChI=1/C16H16N6O2/c1-22(11-4-2-9(3-5-11)16(23)24)8-10-7-19-12-6-13(17)21-15(18)14(12)20-10/h2-7H,8H2,1H3,(H,23,24)(H4,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.975 kcal/mol

Physical Properties
Molecular Weight: 324.344 g/mol	logS: -1.30785	SlogP: 1.7902	Reactive groups: 0

Topological Properties
Globularity: 0.0822059	Sterimol/B1: 2.34491	Sterimol/B2: 3.23472	Sterimol/B3: 4.20288
Sterimol/B4: 7.44003	Sterimol/L: 16.1298

Surface and Volume Properties
Accessible surface: 554.82	Positive charged surface: 388.754	Negative charged surface: 166.066	Volume: 296.875
Hydrophobic surface: 256.929	Hydrophilic surface: 297.891

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02347849
NCID-ZINC01723630