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MMsINC code: MMs03698136

Type: Neutral
Formula: C₁₀H₁₂N₄O₃S

SMILES:

S(CCCCC(O)=O)C1=NC(=O)c2[nH]cnc2N1

InChI:

InChI=1/C10H12N4O3S/c15-6(16)3-1-2-4-18-10-13-8-7(9(17)14-10)11-5-12-8/h5H,1-4H2,(H,15,16)(H2,11,12,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.7691 kcal/mol

Physical Properties
Molecular Weight: 268.297 g/mol	logS: -2.58899	SlogP: 1.3195	Reactive groups: 0

Topological Properties
Globularity: 0.0115054	Sterimol/B1: 2.37431	Sterimol/B2: 2.37595	Sterimol/B3: 3.8908
Sterimol/B4: 4.27978	Sterimol/L: 17.782

Surface and Volume Properties
Accessible surface: 480.318	Positive charged surface: 316.388	Negative charged surface: 163.93	Volume: 229.375
Hydrophobic surface: 187.931	Hydrophilic surface: 292.387

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03698137
PUBCHEM-ZINC06382807