MMsINC Database Search


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MMsINC code: MMs03449329

Type: Neutral
Formula: C₂₀H₁₆N₆O

SMILES:

O(c1c(cc(cc1C)C#N)C)c1nc(ncc1N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C20H16N6O/c1-12-7-15(10-22)8-13(2)18(12)27-19-17(23)11-24-20(26-19)25-16-5-3-14(9-21)4-6-16/h3-8,11H,23H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.379 kcal/mol

Physical Properties
Molecular Weight: 356.389 g/mol	logS: -5.34745	SlogP: 3.95491	Reactive groups: 0

Topological Properties
Globularity: 0.140981	Sterimol/B1: 2.1875	Sterimol/B2: 5.92424	Sterimol/B3: 6.42378
Sterimol/B4: 7.29732	Sterimol/L: 17.8015

Surface and Volume Properties
Accessible surface: 632.727	Positive charged surface: 384.96	Negative charged surface: 247.766	Volume: 340
Hydrophobic surface: 386.132	Hydrophilic surface: 246.595

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.