MMsINC Database Search


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MMsINC code: MMs00065383

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S=C1N=C(N)C(=CN1)c1ccc(OCC)cc1

InChI:

InChI=1/C12H13N3OS/c1-2-16-9-5-3-8(4-6-9)10-7-14-12(17)15-11(10)13/h3-7H,2H2,1H3,(H3,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4494 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -4.00385	SlogP: 1.6715	Reactive groups: 0

Topological Properties
Globularity: 0.0557063	Sterimol/B1: 2.7992	Sterimol/B2: 3.2783	Sterimol/B3: 3.58175
Sterimol/B4: 4.16791	Sterimol/L: 16.6596

Surface and Volume Properties
Accessible surface: 471.318	Positive charged surface: 269.484	Negative charged surface: 201.834	Volume: 230.75
Hydrophobic surface: 259.824	Hydrophilic surface: 211.494

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.