MMsINC Database Search


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MMsINC code: MMs00519155

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c2-c3c(n(nc3C)-c3ncccc3)CCc2cnc1-c1ccccc1

InChI:

InChI=1/C21H17N5/c1-14-19-17(26(25-14)18-9-5-6-12-22-18)11-10-16-13-23-21(24-20(16)19)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.367 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -5.26082	SlogP: 3.79826	Reactive groups: 0

Topological Properties
Globularity: 0.0141604	Sterimol/B1: 2.45616	Sterimol/B2: 2.55766	Sterimol/B3: 3.58895
Sterimol/B4: 7.94448	Sterimol/L: 18.6007

Surface and Volume Properties
Accessible surface: 585.203	Positive charged surface: 379.553	Negative charged surface: 201.053	Volume: 330.5
Hydrophobic surface: 530.368	Hydrophilic surface: 54.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.