MMsINC Database Search


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MMsINC code: MMs01995430

Type: Neutral
Formula: C₁₂H₁₂N₄S

SMILES:

S=C(Nc1ccccc1)c1cnc(nc1C)N

InChI:

InChI=1/C12H12N4S/c1-8-10(7-14-12(13)15-8)11(17)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1226 kcal/mol

Physical Properties
Molecular Weight: 244.322 g/mol	logS: -4.1287	SlogP: 2.15482	Reactive groups: 0

Topological Properties
Globularity: 0.0645298	Sterimol/B1: 2.35894	Sterimol/B2: 3.35646	Sterimol/B3: 3.99232
Sterimol/B4: 5.94421	Sterimol/L: 14.9172

Surface and Volume Properties
Accessible surface: 458.074	Positive charged surface: 276.732	Negative charged surface: 181.341	Volume: 230.625
Hydrophobic surface: 289.173	Hydrophilic surface: 168.901

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.