MMsINC Database Search


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MMsINC code: MMs00688880

Type: Tautomer
Formula: C₂₂H₁₇N₅

SMILES:

n1nc(Nc2cc3ncn(c3cc2)-c2ccccc2)c2c(cccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.946 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.37998	SlogP: 5.02072	Reactive groups: 0

Topological Properties
Globularity: 0.0332868	Sterimol/B1: 2.45706	Sterimol/B2: 3.1366	Sterimol/B3: 4.221
Sterimol/B4: 7.45374	Sterimol/L: 19.0272

Surface and Volume Properties
Accessible surface: 605.327	Positive charged surface: 337.517	Negative charged surface: 257.816	Volume: 341.75
Hydrophobic surface: 533.52	Hydrophilic surface: 71.807

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

search links for this molecule:

Parent related molecule:

MMs00688879
CHEMBRIDGE-ZINC01213337