MMsINC Database Search


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MMsINC code: MMs01074737

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S(C)c1nc2[nH]c3c(c2cn1)cccc3

InChI:

InChI=1/C11H9N3S/c1-15-11-12-6-8-7-4-2-3-5-9(7)13-10(8)14-11/h2-6H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.005 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -5.28452	SlogP: 2.833	Reactive groups: 0

Topological Properties
Globularity: 0.00600367	Sterimol/B1: 2.3744	Sterimol/B2: 2.37559	Sterimol/B3: 3.71029
Sterimol/B4: 4.35344	Sterimol/L: 14.3924

Surface and Volume Properties
Accessible surface: 418.686	Positive charged surface: 233.68	Negative charged surface: 172.802	Volume: 199.875
Hydrophobic surface: 318.993	Hydrophilic surface: 99.693

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.