MMsINC Database Search


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MMsINC code: MMs02197231

Type: Neutral
Formula: C₈H₁₀N₄O₂S

SMILES:

S(CC(O)C)c1[nH]c2c(n1)N=CNC2=O

InChI:

InChI=1/C8H10N4O2S/c1-4(13)2-15-8-11-5-6(12-8)9-3-10-7(5)14/h3-4,13H,2H2,1H3,(H2,9,10,11,12,14)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.0677 kcal/mol

Physical Properties
Molecular Weight: 226.26 g/mol	logS: -2.90394	SlogP: 0.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0197971	Sterimol/B1: 2.47819	Sterimol/B2: 2.8255	Sterimol/B3: 2.92139
Sterimol/B4: 4.84007	Sterimol/L: 14.0614

Surface and Volume Properties
Accessible surface: 419.474	Positive charged surface: 276.718	Negative charged surface: 142.756	Volume: 191.375
Hydrophobic surface: 125.461	Hydrophilic surface: 294.013

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.