MMsINC Database Search


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MMsINC code: MMs03415346

Type: Neutral
Formula: C₁₃H₁₉N₅OS

SMILES:

S(Cc1cc(N)cc2c1NC(=NC2=O)N)CCN(C)C

InChI:

InChI=1/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3982 kcal/mol

Physical Properties
Molecular Weight: 293.395 g/mol	logS: -2.72287	SlogP: 1.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0458673	Sterimol/B1: 2.32814	Sterimol/B2: 4.14814	Sterimol/B3: 4.67117
Sterimol/B4: 6.87837	Sterimol/L: 15.7673

Surface and Volume Properties
Accessible surface: 538.57	Positive charged surface: 409.439	Negative charged surface: 129.131	Volume: 274.25
Hydrophobic surface: 295.028	Hydrophilic surface: 243.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03415347
PUBCHEM-ZINC05848665