MMsINC Database Search


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MMsINC code: MMs03077165

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O(C)c1cc(C)c(NCc2cnc3nc(nc(N)c3c2C)N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2227 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.71723	SlogP: 2.69314	Reactive groups: 0

Topological Properties
Globularity: 0.0882167	Sterimol/B1: 2.21258	Sterimol/B2: 2.22555	Sterimol/B3: 5.60145
Sterimol/B4: 6.1685	Sterimol/L: 18.9328

Surface and Volume Properties
Accessible surface: 581.222	Positive charged surface: 418.35	Negative charged surface: 157.661	Volume: 308.5
Hydrophobic surface: 364.494	Hydrophilic surface: 216.728

Pharmacophoric Properties
Hydrogen bond donors: 3	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.