MMsINC Database Search


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MMsINC code: MMs03963845

Type: Neutral
Formula: C₁₂H₁₅N₅S

SMILES:

s1cccc1CNC(Nc1nc(cc(n1)C)C)=N

InChI:

InChI=1/C12H15N5S/c1-8-6-9(2)16-12(15-8)17-11(13)14-7-10-4-3-5-18-10/h3-6H,7H2,1-2H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.85838 kcal/mol

Physical Properties
Molecular Weight: 261.353 g/mol	logS: -3.3349	SlogP: 2.55781	Reactive groups: 0

Topological Properties
Globularity: 0.0282036	Sterimol/B1: 2.06968	Sterimol/B2: 3.33557	Sterimol/B3: 3.87748
Sterimol/B4: 7.2358	Sterimol/L: 16.2632

Surface and Volume Properties
Accessible surface: 512.193	Positive charged surface: 315.481	Negative charged surface: 196.712	Volume: 250
Hydrophobic surface: 405.099	Hydrophilic surface: 107.094

Pharmacophoric Properties
Hydrogen bond donors: 3	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.