MMsINC Database Search


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MMsINC code: MMs03449334

Type: Neutral
Formula: C₂₀H₁₆N₆O

SMILES:

O(c1c(cc(cc1C)C#N)C)c1nc(nc(N)c1)Nc1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5952 kcal/mol

Physical Properties
Molecular Weight: 356.389 g/mol	logS: -5.65871	SlogP: 3.95491	Reactive groups: 0

Topological Properties
Globularity: 0.139578	Sterimol/B1: 2.19392	Sterimol/B2: 5.52082	Sterimol/B3: 6.28298
Sterimol/B4: 7.29759	Sterimol/L: 17.979

Surface and Volume Properties
Accessible surface: 632.859	Positive charged surface: 370.613	Negative charged surface: 262.245	Volume: 338.625
Hydrophobic surface: 371.136	Hydrophilic surface: 261.723

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.