MMsINC Database Search


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MMsINC code: MMs00934320

Type: Neutral
Formula: C₁₅H₁₉N₅O₂S

SMILES:

s1c2c(ncnc2N(CCO)CCO)c2c1nccc2N(C)C

InChI:

InChI=1/C15H19N5O2S/c1-19(2)10-3-4-16-15-11(10)12-13(23-15)14(18-9-17-12)20(5-7-21)6-8-22/h3-4,9,21-22H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.33 kcal/mol

Physical Properties
Molecular Weight: 333.416 g/mol	logS: -2.87101	SlogP: 1.0965	Reactive groups: 0

Topological Properties
Globularity: 0.107799	Sterimol/B1: 2.78653	Sterimol/B2: 3.61749	Sterimol/B3: 5.49602
Sterimol/B4: 6.32131	Sterimol/L: 14.5128

Surface and Volume Properties
Accessible surface: 550.194	Positive charged surface: 458.135	Negative charged surface: 88.4271	Volume: 303.5
Hydrophobic surface: 383.12	Hydrophilic surface: 167.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.