MMsINC Database Search


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MMsINC code: MMs00881272

Type: Neutral
Formula: C₈H₉N₅OS

SMILES:

S1CC(O)Cn2c3ncnc(N)c3nc12

InChI:

InChI=1/C8H9N5OS/c9-6-5-7(11-3-10-6)13-1-4(14)2-15-8(13)12-5/h3-4,14H,1-2H2,(H2,9,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7578 kcal/mol

Physical Properties
Molecular Weight: 223.26 g/mol	logS: -2.96753	SlogP: 0.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0338893	Sterimol/B1: 2.47769	Sterimol/B2: 2.86856	Sterimol/B3: 3.02504
Sterimol/B4: 6.41856	Sterimol/L: 12.3552

Surface and Volume Properties
Accessible surface: 390.752	Positive charged surface: 274.443	Negative charged surface: 116.309	Volume: 186.125
Hydrophobic surface: 127.415	Hydrophilic surface: 263.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.