MMsINC Database Search


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MMsINC code: MMs01386624

Type: Neutral
Formula: C₁₉H₁₉N₅OS

SMILES:

s1c2CCCCc2c2c1ncnc2-n1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C19H19N5OS/c25-10-9-20-19-23-13-6-2-3-7-14(13)24(19)17-16-12-5-1-4-8-15(12)26-18(16)22-11-21-17/h2-3,6-7,11,25H,1,4-5,8-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6438 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -6.28597	SlogP: 3.31314	Reactive groups: 0

Topological Properties
Globularity: 0.534027	Sterimol/B1: 2.47497	Sterimol/B2: 3.61799	Sterimol/B3: 7.16708
Sterimol/B4: 9.80211	Sterimol/L: 12.2191

Surface and Volume Properties
Accessible surface: 593.96	Positive charged surface: 400.178	Negative charged surface: 193.499	Volume: 336.375
Hydrophobic surface: 444.916	Hydrophilic surface: 149.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.