MMsINC Database Search


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MMsINC code: MMs00066099

Type: Neutral
Formula: C₁₂H₁₄N₄OS

SMILES:

S(Cc1cc(OC)ccc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H14N4OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1071 kcal/mol

Physical Properties
Molecular Weight: 262.337 g/mol	logS: -3.79344	SlogP: 2.2083	Reactive groups: 0

Topological Properties
Globularity: 0.0696829	Sterimol/B1: 2.39979	Sterimol/B2: 3.77034	Sterimol/B3: 4.90804
Sterimol/B4: 5.55274	Sterimol/L: 15.8087

Surface and Volume Properties
Accessible surface: 503.1	Positive charged surface: 341.578	Negative charged surface: 161.522	Volume: 244.375
Hydrophobic surface: 273.969	Hydrophilic surface: 229.131

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.