MMsINC Database Search


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MMsINC code: MMs03077135

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O(C)c1ccc(N(Cc2cnc3nc(nc(N)c3c2C)N)C)cc1

InChI:

InChI=1/C17H20N6O/c1-10-11(8-20-16-14(10)15(18)21-17(19)22-16)9-23(2)12-4-6-13(24-3)7-5-12/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7687 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.68771	SlogP: 2.40902	Reactive groups: 0

Topological Properties
Globularity: 0.152723	Sterimol/B1: 2.14475	Sterimol/B2: 3.80365	Sterimol/B3: 5.71902
Sterimol/B4: 6.38521	Sterimol/L: 15.5994

Surface and Volume Properties
Accessible surface: 561.364	Positive charged surface: 417.744	Negative charged surface: 138.06	Volume: 310.75
Hydrophobic surface: 354.069	Hydrophilic surface: 207.295

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.