MMsINC Database Search


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MMsINC code: MMs03454202

Type: Neutral
Formula: C₉H₁₁N₅O₂S

SMILES:

S1CC(OC1CO)n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O2S/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-17-6(1-15)16-5/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4208 kcal/mol

Physical Properties
Molecular Weight: 253.286 g/mol	logS: -2.24037	SlogP: 0.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0514042	Sterimol/B1: 2.48182	Sterimol/B2: 2.5801	Sterimol/B3: 3.88543
Sterimol/B4: 5.51326	Sterimol/L: 13.8344

Surface and Volume Properties
Accessible surface: 438.847	Positive charged surface: 333.678	Negative charged surface: 105.168	Volume: 212.875
Hydrophobic surface: 188.297	Hydrophilic surface: 250.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.