MMsINC Database Search


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MMsINC code: MMs00122661

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

Sc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C9H12N4O2S/c1-4-13-5-6(10-8(13)16)11(2)9(15)12(3)7(5)14/h4H2,1-3H3,(H,10,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6787 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -2.63526	SlogP: 1.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0665796	Sterimol/B1: 2.09314	Sterimol/B2: 3.3874	Sterimol/B3: 3.53201
Sterimol/B4: 5.82031	Sterimol/L: 10.9536

Surface and Volume Properties
Accessible surface: 418.93	Positive charged surface: 291.056	Negative charged surface: 127.874	Volume: 211.25
Hydrophobic surface: 250.207	Hydrophilic surface: 168.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.