MMsINC Database Search


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MMsINC code: MMs02033208

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O(C)c1ccccc1Nc1nc(Nc2ccccc2C)c2c(n1)n(nc2)C

InChI:

InChI=1/C20H20N6O/c1-13-8-4-5-9-15(13)22-18-14-12-21-26(2)19(14)25-20(24-18)23-16-10-6-7-11-17(16)27-3/h4-12H,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.006 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -5.59346	SlogP: 4.52672	Reactive groups: 0

Topological Properties
Globularity: 0.0556696	Sterimol/B1: 2.58317	Sterimol/B2: 4.28959	Sterimol/B3: 6.39291
Sterimol/B4: 6.6796	Sterimol/L: 16.0542

Surface and Volume Properties
Accessible surface: 626.107	Positive charged surface: 443.711	Negative charged surface: 177.195	Volume: 346.5
Hydrophobic surface: 556.682	Hydrophilic surface: 69.425

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.