MMsINC Database Search


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MMsINC code: MMs03175533

Type: Neutral
Formula: C₁₀H₁₁N₅O₂S

SMILES:

S1C(C2OC2C1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H11N5O2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(17-7)4(1-16)18-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.76 kcal/mol

Physical Properties
Molecular Weight: 265.297 g/mol	logS: -2.50848	SlogP: -0.1223	Reactive groups: 1

Topological Properties
Globularity: 0.0441088	Sterimol/B1: 2.51156	Sterimol/B2: 3.16645	Sterimol/B3: 3.40953
Sterimol/B4: 5.68404	Sterimol/L: 14.9331

Surface and Volume Properties
Accessible surface: 448.553	Positive charged surface: 317.091	Negative charged surface: 131.462	Volume: 223.75
Hydrophobic surface: 189.794	Hydrophilic surface: 258.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.