MMsINC Database Search


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MMsINC code: MMs00130384

Type: Neutral
Formula: C₁₃H₁₄N₄OS

SMILES:

S(C(C)C)c1nc2[nH]c3c(cc(OC)cc3)c2nn1

InChI:

InChI=1/C13H14N4OS/c1-7(2)19-13-15-12-11(16-17-13)9-6-8(18-3)4-5-10(9)14-12/h4-7H,1-3H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1121 kcal/mol

Physical Properties
Molecular Weight: 274.348 g/mol	logS: -5.47838	SlogP: 3.0152	Reactive groups: 0

Topological Properties
Globularity: 0.0191144	Sterimol/B1: 2.36222	Sterimol/B2: 3.66324	Sterimol/B3: 3.76265
Sterimol/B4: 4.63275	Sterimol/L: 16.5795

Surface and Volume Properties
Accessible surface: 492.419	Positive charged surface: 312.727	Negative charged surface: 174.559	Volume: 251.375
Hydrophobic surface: 327.346	Hydrophilic surface: 165.073

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.