MMsINC Database Search


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MMsINC code: MMs02143927

Type: Neutral
Formula: C₁₃H₁₀N₆S

SMILES:

S(c1nc(cc(C)c1C#N)C)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C13H10N6S/c1-7-3-8(2)18-12(10(7)5-15)20-13-17-6-9(4-14)11(16)19-13/h3,6H,1-2H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3655 kcal/mol

Physical Properties
Molecular Weight: 282.331 g/mol	logS: -4.30917	SlogP: 1.96521	Reactive groups: 0

Topological Properties
Globularity: 0.00839748	Sterimol/B1: 2.51233	Sterimol/B2: 2.51959	Sterimol/B3: 5.07917
Sterimol/B4: 5.49216	Sterimol/L: 14.7548

Surface and Volume Properties
Accessible surface: 497.756	Positive charged surface: 282.482	Negative charged surface: 215.274	Volume: 256.625
Hydrophobic surface: 222.793	Hydrophilic surface: 274.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.