MMsINC Database Search


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MMsINC code: MMs00178588

Type: Neutral
Formula: C₁₂H₁₁N₅S

SMILES:

S(Cc1ccccc1C#N)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H11N5S/c13-6-8-3-1-2-4-9(8)7-18-12-16-10(14)5-11(15)17-12/h1-5H,7H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.29833 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -4.09399	SlogP: 2.07138	Reactive groups: 0

Topological Properties
Globularity: 0.0964845	Sterimol/B1: 2.4245	Sterimol/B2: 4.02169	Sterimol/B3: 4.72762
Sterimol/B4: 6.59322	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 484.681	Positive charged surface: 281.542	Negative charged surface: 203.139	Volume: 236.5
Hydrophobic surface: 205.082	Hydrophilic surface: 279.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.