MMsINC Database Search


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MMsINC code: MMs02759862

Type: Neutral
Formula: C₁₃H₁₀N₈S

SMILES:

S(c1ncnc2n(ncc12)C)c1nnnn1-c1ccccc1

InChI:

InChI=1/C13H10N8S/c1-20-11-10(7-16-20)12(15-8-14-11)22-13-17-18-19-21(13)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1493 kcal/mol

Physical Properties
Molecular Weight: 310.345 g/mol	logS: -4.65568	SlogP: 1.8494	Reactive groups: 0

Topological Properties
Globularity: 0.0162104	Sterimol/B1: 2.56132	Sterimol/B2: 2.93514	Sterimol/B3: 3.461
Sterimol/B4: 6.01358	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 519.245	Positive charged surface: 305.156	Negative charged surface: 173.66	Volume: 269
Hydrophobic surface: 403.273	Hydrophilic surface: 115.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.