MMsINC Database Search


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MMsINC code: MMs02707675

Type: Neutral
Formula: C₁₃H₁₆N₄S

SMILES:

s1c2CCCCc2nc1Nc1nc(cc(n1)C)C

InChI:

InChI=1/C13H16N4S/c1-8-7-9(2)15-12(14-8)17-13-16-10-5-3-4-6-11(10)18-13/h7H,3-6H2,1-2H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6422 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -3.53623	SlogP: 3.17228	Reactive groups: 0

Topological Properties
Globularity: 0.0208087	Sterimol/B1: 1.969	Sterimol/B2: 2.90261	Sterimol/B3: 3.00024
Sterimol/B4: 6.64309	Sterimol/L: 15.3874

Surface and Volume Properties
Accessible surface: 490.472	Positive charged surface: 361.102	Negative charged surface: 129.37	Volume: 250.25
Hydrophobic surface: 414.534	Hydrophilic surface: 75.938

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

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Ions/Tautomers related molecules: no related molecules available.