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MMsINC code: MMs00129014

Type: Neutral
Formula: C₁₀H₉N₃O₃S

SMILES:

S(CCC(O)=O)c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C10H9N3O3S/c14-8(15)3-5-17-10-13-12-9(16-10)7-2-1-4-11-6-7/h1-2,4,6H,3,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.848 kcal/mol

Physical Properties
Molecular Weight: 251.266 g/mol	logS: -3.59467	SlogP: 1.6984	Reactive groups: 0

Topological Properties
Globularity: 0.00641885	Sterimol/B1: 2.37408	Sterimol/B2: 2.37691	Sterimol/B3: 2.56939
Sterimol/B4: 4.68991	Sterimol/L: 17.1811

Surface and Volume Properties
Accessible surface: 460.621	Positive charged surface: 272.534	Negative charged surface: 188.088	Volume: 214.25
Hydrophobic surface: 240.108	Hydrophilic surface: 220.513

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

MMs00129015
ASINEX-ZINC00411428