MMsINC Database Search


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MMsINC code: MMs01870445

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1-n1nc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C20H20N6/c1-13-10-15(3)25(23-13)18-12-19(26-16(4)11-14(2)24-26)22-20(21-18)17-8-6-5-7-9-17/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5398 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.1573	SlogP: 3.74868	Reactive groups: 0

Topological Properties
Globularity: 0.0438973	Sterimol/B1: 2.30281	Sterimol/B2: 2.5173	Sterimol/B3: 4.34819
Sterimol/B4: 12.3343	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 626.698	Positive charged surface: 364.979	Negative charged surface: 255.986	Volume: 343.25
Hydrophobic surface: 558.081	Hydrophilic surface: 68.617

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.