MMsINC Database Search


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MMsINC code: MMs00132838

Type: Neutral
Formula: C₁₁H₁₀N₄OS

SMILES:

S(C)c1nc2[nH]c3c(cc(OC)cc3)c2nn1

InChI:

InChI=1/C11H10N4OS/c1-16-6-3-4-8-7(5-6)9-10(12-8)13-11(17-2)15-14-9/h3-5H,1-2H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1874 kcal/mol

Physical Properties
Molecular Weight: 246.294 g/mol	logS: -4.82396	SlogP: 2.2366	Reactive groups: 0

Topological Properties
Globularity: 0.008051	Sterimol/B1: 2.37474	Sterimol/B2: 2.37581	Sterimol/B3: 2.38048
Sterimol/B4: 5.52615	Sterimol/L: 15.7918

Surface and Volume Properties
Accessible surface: 450.463	Positive charged surface: 260.797	Negative charged surface: 183.006	Volume: 218
Hydrophobic surface: 304.22	Hydrophilic surface: 146.243

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: no related molecules available.