MMsINC Database Search


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MMsINC code: MMs02239933

Type: Neutral
Formula: C₂₂H₁₃N₅

SMILES:

n1c(nc2nc3-c4c5c(-c3nc2c1N)cccc5ccc4)-c1ccccc1

InChI:

InChI=1/C22H13N5/c23-20-19-22(27-21(26-20)13-6-2-1-3-7-13)25-18-15-11-5-9-12-8-4-10-14(16(12)15)17(18)24-19/h1-11H,(H2,23,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.064 kcal/mol

Physical Properties
Molecular Weight: 347.381 g/mol	logS: -8.56454	SlogP: 4.4696	Reactive groups: 0

Topological Properties
Globularity: 9.66661e-07	Sterimol/B1: 2.09931	Sterimol/B2: 2.10641	Sterimol/B3: 4.19778
Sterimol/B4: 6.65363	Sterimol/L: 18.0817

Surface and Volume Properties
Accessible surface: 584.852	Positive charged surface: 320.796	Negative charged surface: 237.017	Volume: 327.875
Hydrophobic surface: 437.357	Hydrophilic surface: 147.495

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.