MMsINC Database Search


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MMsINC code: MMs00241797

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O(C)c1ccc(-n2nc3cc(NC(=O)c4c5c(nccc5)ccc4)ccc3n2)cc1

InChI:

InChI=1/C23H17N5O2/c1-30-17-10-8-16(9-11-17)28-26-21-12-7-15(14-22(21)27-28)25-23(29)19-4-2-6-20-18(19)5-3-13-24-20/h2-14H,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.502 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -5.48344	SlogP: 4.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0112857	Sterimol/B1: 2.42596	Sterimol/B2: 3.67666	Sterimol/B3: 4.19715
Sterimol/B4: 5.61946	Sterimol/L: 22.5255

Surface and Volume Properties
Accessible surface: 664.627	Positive charged surface: 399.861	Negative charged surface: 260.409	Volume: 361.875
Hydrophobic surface: 559.217	Hydrophilic surface: 105.41

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.