MMsINC Database Search


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MMsINC code: MMs02024379

Type: Neutral
Formula: C₁₄H₁₃N₅O₃S

SMILES:

S(CC(OC)=O)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C14H13N5O3S/c1-21-10-5-3-9(4-6-10)19-13-12(17-18-19)14(16-8-15-13)23-7-11(20)22-2/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8523 kcal/mol

Physical Properties
Molecular Weight: 331.356 g/mol	logS: -4.3331	SlogP: 1.4842	Reactive groups: 1

Topological Properties
Globularity: 0.0102059	Sterimol/B1: 2.52611	Sterimol/B2: 2.80933	Sterimol/B3: 3.02328
Sterimol/B4: 5.48198	Sterimol/L: 20.547

Surface and Volume Properties
Accessible surface: 573.404	Positive charged surface: 379.666	Negative charged surface: 193.738	Volume: 288.25
Hydrophobic surface: 383.57	Hydrophilic surface: 189.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.