MMsINC Database Search


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MMsINC code: MMs03393612

Type: Neutral
Formula: C₁₀H₁₂N₄O₅S

SMILES:

S=C1NC2=C(NC=NC2=O)N1C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9455 kcal/mol

Physical Properties
Molecular Weight: 300.295 g/mol	logS: -2.058	SlogP: -3.0573	Reactive groups: 0

Topological Properties
Globularity: 0.131696	Sterimol/B1: 2.57691	Sterimol/B2: 2.76912	Sterimol/B3: 4.77767
Sterimol/B4: 6.0871	Sterimol/L: 13.0544

Surface and Volume Properties
Accessible surface: 463.834	Positive charged surface: 305.069	Negative charged surface: 158.766	Volume: 236
Hydrophobic surface: 107.281	Hydrophilic surface: 356.553

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.