MMsINC Database Search


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MMsINC code: MMs02218539

Type: Neutral
Formula: C₁₀H₁₂N₄O₃S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0582 kcal/mol

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

Topological Properties
Globularity: 0.0773741	Sterimol/B1: 2.47014	Sterimol/B2: 3.10915	Sterimol/B3: 3.82435
Sterimol/B4: 5.64016	Sterimol/L: 14.0557

Surface and Volume Properties
Accessible surface: 457.536	Positive charged surface: 297.058	Negative charged surface: 160.477	Volume: 227.75
Hydrophobic surface: 190.118	Hydrophilic surface: 267.418

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.