MMsINC Database Search


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MMsINC code: MMs00354630

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc(nc(C)c1C)-c1ccccc1

InChI:

InChI=1/C20H20N4O/c1-14-15(2)22-20(16-9-5-4-6-10-16)23-19(14)24-21-13-17-11-7-8-12-18(17)25-3/h4-13H,1-3H3,(H,22,23,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.515 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.43093	SlogP: 4.21504	Reactive groups: 0

Topological Properties
Globularity: 0.00804695	Sterimol/B1: 1.969	Sterimol/B2: 2.5124	Sterimol/B3: 2.52422
Sterimol/B4: 10.9909	Sterimol/L: 15.577

Surface and Volume Properties
Accessible surface: 590.439	Positive charged surface: 370.15	Negative charged surface: 214.979	Volume: 336.25
Hydrophobic surface: 527.808	Hydrophilic surface: 62.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.