MMsINC Database Search


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MMsINC code: MMs03077120

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O(C)c1c2c(cccc2)c(NCc2cnc3nc(nc(N)c3c2C)N)cc1

InChI:

InChI=1/C20H20N6O/c1-11-12(10-24-19-17(11)18(21)25-20(22)26-19)9-23-15-7-8-16(27-2)14-6-4-3-5-13(14)15/h3-8,10,23H,9H2,1-2H3,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.275 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -6.43464	SlogP: 3.53792	Reactive groups: 0

Topological Properties
Globularity: 0.0797258	Sterimol/B1: 2.64118	Sterimol/B2: 3.46566	Sterimol/B3: 6.00787
Sterimol/B4: 6.29855	Sterimol/L: 18.7988

Surface and Volume Properties
Accessible surface: 609.148	Positive charged surface: 418.855	Negative charged surface: 174.752	Volume: 339.75
Hydrophobic surface: 401.849	Hydrophilic surface: 207.299

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.