MMsINC Database Search


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MMsINC code: MMs02392287

Type: Neutral
Formula: C₇H₈N₆O₂S

SMILES:

S(N=Nc1[nH]c2c(n1)N=CNC2=O)CCO

InChI:

InChI=1/C7H8N6O2S/c14-1-2-16-13-12-7-10-4-5(11-7)8-3-9-6(4)15/h3,14H,1-2H2,(H2,8,9,10,11,15)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.91205 kcal/mol

Physical Properties
Molecular Weight: 240.247 g/mol	logS: -2.72807	SlogP: 0.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0257266	Sterimol/B1: 2.41685	Sterimol/B2: 2.7568	Sterimol/B3: 3.08031
Sterimol/B4: 5.68029	Sterimol/L: 14.0235

Surface and Volume Properties
Accessible surface: 438.514	Positive charged surface: 280.04	Negative charged surface: 158.474	Volume: 191.125
Hydrophobic surface: 180.476	Hydrophilic surface: 258.038

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.