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MMsINC code: MMs03698137

Type: Ionized
Formula: C₁₀H₁₁N₄O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.343 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -2.84944	SlogP: -0.0152	Reactive groups: 0

Topological Properties
Globularity: 0.0124403	Sterimol/B1: 2.38567	Sterimol/B2: 2.40183	Sterimol/B3: 3.36656
Sterimol/B4: 4.74039	Sterimol/L: 17.6546

Surface and Volume Properties
Accessible surface: 480.938	Positive charged surface: 296.537	Negative charged surface: 184.401	Volume: 225.25
Hydrophobic surface: 189.429	Hydrophilic surface: 291.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03698136
PUBCHEM-ZINC06382807