MMsINC Database Search


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MMsINC code: MMs03306151

Type: Neutral
Formula: C₁₁H₁₂N₄OS

SMILES:

S=C(N(C)C)N=Nc1[nH]c2c(cccc2)c1O

InChI:

InChI=1/C11H12N4OS/c1-15(2)11(17)14-13-10-9(16)7-5-3-4-6-8(7)12-10/h3-6,12,16H,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4707 kcal/mol

Physical Properties
Molecular Weight: 248.31 g/mol	logS: -3.28747	SlogP: 2.8037	Reactive groups: 0

Topological Properties
Globularity: 0.00918491	Sterimol/B1: 2.43127	Sterimol/B2: 2.50851	Sterimol/B3: 4.43725
Sterimol/B4: 4.52538	Sterimol/L: 15.0989

Surface and Volume Properties
Accessible surface: 476.662	Positive charged surface: 287.769	Negative charged surface: 183.328	Volume: 228.375
Hydrophobic surface: 344.337	Hydrophilic surface: 132.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.