MMsINC Database Search


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MMsINC code: MMs03167195

Type: Neutral
Formula: C₁₁H₁₁N₃OS

SMILES:

s1c(cnc1Nc1ccccc1)/C(=N/O)/C

InChI:

InChI=1/C11H11N3OS/c1-8(14-15)10-7-12-11(16-10)13-9-5-3-2-4-6-9/h2-7,15H,1H3,(H,12,13)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4646 kcal/mol

Physical Properties
Molecular Weight: 233.295 g/mol	logS: -2.75698	SlogP: 3.0849	Reactive groups: 0

Topological Properties
Globularity: 0.017273	Sterimol/B1: 2.54348	Sterimol/B2: 2.55162	Sterimol/B3: 2.85043
Sterimol/B4: 5.70166	Sterimol/L: 13.9847

Surface and Volume Properties
Accessible surface: 445.153	Positive charged surface: 263.682	Negative charged surface: 181.471	Volume: 214.75
Hydrophobic surface: 335.86	Hydrophilic surface: 109.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.