MMsINC Database Search


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MMsINC code: MMs00354638

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1cccc(\C=N\Nc2nc(nc(C)c2C)-c2ccccc2)c1O

InChI:

InChI=1/C20H20N4O2/c1-13-14(2)22-20(15-8-5-4-6-9-15)23-19(13)24-21-12-16-10-7-11-17(26-3)18(16)25/h4-12,25H,1-3H3,(H,22,23,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.44 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.06898	SlogP: 3.92064	Reactive groups: 0

Topological Properties
Globularity: 0.00758807	Sterimol/B1: 1.969	Sterimol/B2: 2.51141	Sterimol/B3: 2.52744
Sterimol/B4: 10.9645	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 628.284	Positive charged surface: 410.897	Negative charged surface: 212.077	Volume: 344.5
Hydrophobic surface: 539.79	Hydrophilic surface: 88.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.