MMsINC Database Search


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MMsINC code: MMs02274227

Type: Neutral
Formula: C₂₄H₁₇N₅

SMILES:

n1c(nc2nc(c(nc2c1N)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N5/c25-22-21-24(29-23(28-22)18-14-8-3-9-15-18)27-20(17-12-6-2-7-13-17)19(26-21)16-10-4-1-5-11-16/h1-15H,(H2,25,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.219 kcal/mol

Physical Properties
Molecular Weight: 375.435 g/mol	logS: -8.33216	SlogP: 5.003	Reactive groups: 0

Topological Properties
Globularity: 0.0254737	Sterimol/B1: 2.84303	Sterimol/B2: 3.35276	Sterimol/B3: 3.42498
Sterimol/B4: 8.16666	Sterimol/L: 17.8421

Surface and Volume Properties
Accessible surface: 635.229	Positive charged surface: 370.854	Negative charged surface: 254.46	Volume: 362.75
Hydrophobic surface: 501.907	Hydrophilic surface: 133.322

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.