MMsINC Database Search


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MMsINC code: MMs02678949

Type: Neutral
Formula: C₁₅H₁₆N₆O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C15H16N6O2S/c1-2-23-10-6-4-3-5-9(10)19-11(22)7-24-15-20-12-13(16)17-8-18-14(12)21-15/h3-6,8H,2,7H2,1H3,(H,19,22)(H3,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5571 kcal/mol

Physical Properties
Molecular Weight: 344.399 g/mol	logS: -5.50124	SlogP: 2.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0145842	Sterimol/B1: 2.11821	Sterimol/B2: 2.37508	Sterimol/B3: 3.23025
Sterimol/B4: 8.86208	Sterimol/L: 18.2176

Surface and Volume Properties
Accessible surface: 616.608	Positive charged surface: 424.704	Negative charged surface: 191.904	Volume: 307.625
Hydrophobic surface: 321.964	Hydrophilic surface: 294.644

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.