MMsINC Database Search


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MMsINC code: MMs02678682

Type: Neutral
Formula: C₁₆H₁₆N₄OS

SMILES:

S(Cc1ncccc1)c1nnc(n1CC)-c1ccc(O)cc1

InChI:

InChI=1/C16H16N4OS/c1-2-20-15(12-6-8-14(21)9-7-12)18-19-16(20)22-11-13-5-3-4-10-17-13/h3-10,21H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9918 kcal/mol

Physical Properties
Molecular Weight: 312.397 g/mol	logS: -4.81413	SlogP: 3.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0345558	Sterimol/B1: 2.47576	Sterimol/B2: 3.19221	Sterimol/B3: 3.99949
Sterimol/B4: 6.75491	Sterimol/L: 18.7132

Surface and Volume Properties
Accessible surface: 552.599	Positive charged surface: 339.578	Negative charged surface: 213.021	Volume: 295.75
Hydrophobic surface: 402.687	Hydrophilic surface: 149.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.