MMsINC Database Search


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MMsINC code: MMs01456487

Type: Neutral
Formula: C₂₀H₁₉N₅S

SMILES:

s1c2nc(nc(NCCc3ncccc3)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C20H19N5S/c1-13-14(2)26-20-17(13)19(23-11-8-16-7-3-4-10-22-16)24-18(25-20)15-6-5-9-21-12-15/h3-7,9-10,12H,8,11H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4325 kcal/mol

Physical Properties
Molecular Weight: 361.473 g/mol	logS: -5.28592	SlogP: 4.41971	Reactive groups: 0

Topological Properties
Globularity: 0.03097	Sterimol/B1: 2.68628	Sterimol/B2: 3.0329	Sterimol/B3: 3.18157
Sterimol/B4: 11.9289	Sterimol/L: 15.8179

Surface and Volume Properties
Accessible surface: 635.235	Positive charged surface: 404.435	Negative charged surface: 219.999	Volume: 349
Hydrophobic surface: 570.743	Hydrophilic surface: 64.492

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.