MMsINC Database Search


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MMsINC code: MMs02243914

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c(cc(nc1N)-c1nc(nc(c1)-c1ccccc1)N)-c1ccccc1

InChI:

InChI=1/C20H16N6/c21-19-23-15(13-7-3-1-4-8-13)11-17(25-19)18-12-16(24-20(22)26-18)14-9-5-2-6-10-14/h1-12H,(H2,21,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7989 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -6.99018	SlogP: 3.432	Reactive groups: 0

Topological Properties
Globularity: 3.11051e-07	Sterimol/B1: 2.10024	Sterimol/B2: 2.10075	Sterimol/B3: 4.94303
Sterimol/B4: 6.7494	Sterimol/L: 18.8179

Surface and Volume Properties
Accessible surface: 618.763	Positive charged surface: 356.035	Negative charged surface: 251.658	Volume: 329
Hydrophobic surface: 403.509	Hydrophilic surface: 215.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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.