MMsINC Database Search


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MMsINC code: MMs02279394

Type: Neutral
Formula: C₁₆H₁₆N₆O₂S

SMILES:

S=C1NC(=Nc2ncc(nc12)CN(C)c1ccc(cc1)C(OC)=O)N

InChI:

InChI=1/C16H16N6O2S/c1-22(11-5-3-9(4-6-11)15(23)24-2)8-10-7-18-13-12(19-10)14(25)21-16(17)20-13/h3-7H,8H2,1-2H3,(H3,17,18,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4063 kcal/mol

Physical Properties
Molecular Weight: 356.41 g/mol	logS: -3.5698	SlogP: 1.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0697967	Sterimol/B1: 2.42546	Sterimol/B2: 3.05647	Sterimol/B3: 4.31904
Sterimol/B4: 8.25336	Sterimol/L: 17.3437

Surface and Volume Properties
Accessible surface: 589.976	Positive charged surface: 399.603	Negative charged surface: 190.373	Volume: 316.125
Hydrophobic surface: 314.286	Hydrophilic surface: 275.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.