MMsINC Database Search


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MMsINC code: MMs00093124

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

s1c2c(nc1-c1ccc(N)cc1O)cc(N)cc2

InChI:

InChI=1/C13H11N3OS/c14-7-2-4-12-10(5-7)16-13(18-12)9-3-1-8(15)6-11(9)17/h1-6,17H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9733 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -3.83546	SlogP: 2.8333	Reactive groups: 0

Topological Properties
Globularity: 0.00147888	Sterimol/B1: 2.10857	Sterimol/B2: 2.28275	Sterimol/B3: 2.49241
Sterimol/B4: 5.69609	Sterimol/L: 15.4405

Surface and Volume Properties
Accessible surface: 457.355	Positive charged surface: 283.111	Negative charged surface: 174.244	Volume: 232
Hydrophobic surface: 275.233	Hydrophilic surface: 182.122

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.