MMsINC Database Search


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MMsINC code: MMs02425535

Type: Neutral
Formula: C₁₀H₁₂N₄O₃S

SMILES:

S=C1N=CNc2n(cnc12)C1OCC(O)C(O)C1

InChI:

InChI=1/C10H12N4O3S/c15-5-1-7(17-2-6(5)16)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6331 kcal/mol

Physical Properties
Molecular Weight: 268.297 g/mol	logS: -2.27232	SlogP: -0.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0957559	Sterimol/B1: 2.49849	Sterimol/B2: 3.22065	Sterimol/B3: 3.70255
Sterimol/B4: 5.81998	Sterimol/L: 13.7468

Surface and Volume Properties
Accessible surface: 447.143	Positive charged surface: 296.762	Negative charged surface: 150.38	Volume: 224.875
Hydrophobic surface: 194.199	Hydrophilic surface: 252.944

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.