MMsINC Database Search


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MMsINC code: MMs01811839

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2ccncc2)cc1)C

InChI:

InChI=1/C21H16N4O2/c1-27-21(26)15-6-8-16(9-7-15)23-20-17-4-2-3-5-18(17)24-19(25-20)14-10-12-22-13-11-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1781 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.87525	SlogP: 4.222	Reactive groups: 0

Topological Properties
Globularity: 0.0244359	Sterimol/B1: 2.1863	Sterimol/B2: 3.53796	Sterimol/B3: 5.66215
Sterimol/B4: 6.95626	Sterimol/L: 17.0145

Surface and Volume Properties
Accessible surface: 610.679	Positive charged surface: 399.178	Negative charged surface: 201.199	Volume: 337.5
Hydrophobic surface: 513.744	Hydrophilic surface: 96.935

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.