MMsINC Database Search


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MMsINC code: MMs02129037

Type: Neutral
Formula: C₁₀H₁₃N₃OS

SMILES:

s1c2c(ncnc2N(CCO)C)c(c1)C

InChI:

InChI=1/C10H13N3OS/c1-7-5-15-9-8(7)11-6-12-10(9)13(2)3-4-14/h5-6,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4565 kcal/mol

Physical Properties
Molecular Weight: 223.3 g/mol	logS: -1.95357	SlogP: 1.42822	Reactive groups: 0

Topological Properties
Globularity: 0.109887	Sterimol/B1: 3.41975	Sterimol/B2: 3.72534	Sterimol/B3: 3.95779
Sterimol/B4: 4.68514	Sterimol/L: 12.2676

Surface and Volume Properties
Accessible surface: 420.59	Positive charged surface: 307.271	Negative charged surface: 113.32	Volume: 207.75
Hydrophobic surface: 314.218	Hydrophilic surface: 106.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.