MMsINC Database Search


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MMsINC code: MMs01543353

Type: Neutral
Formula: C₁₆H₁₆N₆O₂S

SMILES:

S(CC(=O)N1CCNC1=O)c1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C16H16N6O2S/c1-2-21-11-6-4-3-5-10(11)13-14(21)18-15(20-19-13)25-9-12(23)22-8-7-17-16(22)24/h3-6H,2,7-9H2,1H3,(H,17,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9495 kcal/mol

Physical Properties
Molecular Weight: 356.41 g/mol	logS: -5.43875	SlogP: 1.9097	Reactive groups: 0

Topological Properties
Globularity: 0.0139704	Sterimol/B1: 2.05886	Sterimol/B2: 2.48383	Sterimol/B3: 3.42501
Sterimol/B4: 8.21416	Sterimol/L: 18.329

Surface and Volume Properties
Accessible surface: 596.841	Positive charged surface: 373.512	Negative charged surface: 217.359	Volume: 312.75
Hydrophobic surface: 372.375	Hydrophilic surface: 224.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.