MMsINC Database Search


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MMsINC code: MMs00068157

Type: Tautomer
Formula: C₁₆H₁₈N₄S

SMILES:

s1cc(c2c1ncnc2NCCN(C)C)-c1ccccc1

InChI:

InChI=1/C16H18N4S/c1-20(2)9-8-17-15-14-13(12-6-4-3-5-7-12)10-21-16(14)19-11-18-15/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.368 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -4.98466	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0872394	Sterimol/B1: 2.8786	Sterimol/B2: 3.75035	Sterimol/B3: 5.20886
Sterimol/B4: 7.19368	Sterimol/L: 14.2442

Surface and Volume Properties
Accessible surface: 531.016	Positive charged surface: 364.635	Negative charged surface: 160.956	Volume: 289.375
Hydrophobic surface: 447.665	Hydrophilic surface: 83.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00068156
ASINEX-ZINC00066501