MMsINC Database Search


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MMsINC code: MMs00404547

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O(CC)c1ccccc1Nc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.58 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -4.78739	SlogP: 3.98672	Reactive groups: 0

Topological Properties
Globularity: 0.0715194	Sterimol/B1: 1.98949	Sterimol/B2: 3.78276	Sterimol/B3: 4.44453
Sterimol/B4: 9.60371	Sterimol/L: 15.9235

Surface and Volume Properties
Accessible surface: 653.105	Positive charged surface: 407.267	Negative charged surface: 245.837	Volume: 348.375
Hydrophobic surface: 527.673	Hydrophilic surface: 125.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.