MMsINC Database Search


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MMsINC code: MMs03109996

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(nc2c(cccc2)c1NCc1ncc(nc1)C)-c1ccccc1C

InChI:

InChI=1/C21H19N5/c1-14-7-3-4-8-17(14)21-25-19-10-6-5-9-18(19)20(26-21)24-13-16-12-22-15(2)11-23-16/h3-12H,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.34 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -5.11965	SlogP: 4.58214	Reactive groups: 0

Topological Properties
Globularity: 0.0567321	Sterimol/B1: 2.33724	Sterimol/B2: 4.99717	Sterimol/B3: 5.68979
Sterimol/B4: 7.09337	Sterimol/L: 16.9319

Surface and Volume Properties
Accessible surface: 629.369	Positive charged surface: 398.668	Negative charged surface: 220.4	Volume: 340.625
Hydrophobic surface: 567.409	Hydrophilic surface: 61.96

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.