MMsINC Database Search


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MMsINC code: MMs00133250

Type: Neutral
Formula: C₁₄H₁₃N₅OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C14H13N5OS/c1-9-4-2-3-5-11(9)18-12(20)8-21-14-17-7-10(6-15)13(16)19-14/h2-5,7H,8H2,1H3,(H,18,20)(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9118 kcal/mol

Physical Properties
Molecular Weight: 299.358 g/mol	logS: -4.45085	SlogP: 1.9697	Reactive groups: 0

Topological Properties
Globularity: 0.0104388	Sterimol/B1: 2.03097	Sterimol/B2: 2.20491	Sterimol/B3: 2.89642
Sterimol/B4: 6.66253	Sterimol/L: 18.1041

Surface and Volume Properties
Accessible surface: 543.317	Positive charged surface: 326.455	Negative charged surface: 216.862	Volume: 272
Hydrophobic surface: 304.491	Hydrophilic surface: 238.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.