MMsINC Database Search


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MMsINC code: MMs02392260

Type: Neutral
Formula: C₁₄H₁₃N₇S

SMILES:

S(C(=N)c1nc2c(nc(nc2N)-c2ccccc2)nc1N)C

InChI:

InChI=1/C14H13N7S/c1-22-12(17)8-10(15)20-14-9(18-8)11(16)19-13(21-14)7-5-3-2-4-6-7/h2-6,17H,1H3,(H4,15,16,19,20,21)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.173 kcal/mol

Physical Properties
Molecular Weight: 311.373 g/mol	logS: -5.28037	SlogP: 1.93957	Reactive groups: 0

Topological Properties
Globularity: 0.00305616	Sterimol/B1: 2.32646	Sterimol/B2: 2.41831	Sterimol/B3: 4.02636
Sterimol/B4: 5.89505	Sterimol/L: 17.5536

Surface and Volume Properties
Accessible surface: 540.203	Positive charged surface: 326.71	Negative charged surface: 208.024	Volume: 277.625
Hydrophobic surface: 269.631	Hydrophilic surface: 270.572

Pharmacophoric Properties
Hydrogen bond donors: 3	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.