MMsINC Database Search


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MMsINC code: MMs01898989

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

o1c2c(nc1N\C(=N\C(=O)c1ccc(cc1)-c1ccccc1)\N)cccc2

InChI:

InChI=1/C21H16N4O2/c22-20(25-21-23-17-8-4-5-9-18(17)27-21)24-19(26)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H3,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.24 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -7.44229	SlogP: 4.0618	Reactive groups: 0

Topological Properties
Globularity: 0.00110552	Sterimol/B1: 2.13412	Sterimol/B2: 2.23597	Sterimol/B3: 4.29138
Sterimol/B4: 7.95744	Sterimol/L: 17.352

Surface and Volume Properties
Accessible surface: 612.075	Positive charged surface: 327.095	Negative charged surface: 273.909	Volume: 335
Hydrophobic surface: 449.021	Hydrophilic surface: 163.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.