MMsINC Database Search


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MMsINC code: MMs03911460

Type: Ionized
Formula: C₁₀H₉N₄O₂S-

SMILES:

S(C(C(=O)[O-])c1ccccc1)c1nnnn1C

InChI:

InChI=1/C10H10N4O2S/c1-14-10(11-12-13-14)17-8(9(15)16)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,15,16)/p-1/t8-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0735 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -2.8768	SlogP: 0.2481	Reactive groups: 0

Topological Properties
Globularity: 0.0624829	Sterimol/B1: 2.54526	Sterimol/B2: 3.36516	Sterimol/B3: 4.29633
Sterimol/B4: 5.26068	Sterimol/L: 13.3127

Surface and Volume Properties
Accessible surface: 432.326	Positive charged surface: 183.944	Negative charged surface: 213.9	Volume: 215.25
Hydrophobic surface: 288.643	Hydrophilic surface: 143.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03911459
RSCI-ZINC00154847