MMsINC Database Search


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MMsINC code: MMs00873709

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1c2c(ccc1)cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H17N5/c1-15-6-4-9-17(12-15)27-22-19(13-25-27)21(23-14-24-22)26-20-11-5-8-16-7-2-3-10-18(16)20/h2-14H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.789 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -7.33621	SlogP: 5.02072	Reactive groups: 0

Topological Properties
Globularity: 0.0118889	Sterimol/B1: 2.56766	Sterimol/B2: 3.37162	Sterimol/B3: 3.58335
Sterimol/B4: 6.62257	Sterimol/L: 18.96

Surface and Volume Properties
Accessible surface: 611.064	Positive charged surface: 361.498	Negative charged surface: 234.142	Volume: 339.875
Hydrophobic surface: 547.897	Hydrophilic surface: 63.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.