MMsINC Database Search


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MMsINC code: MMs00326116

Type: Neutral
Formula: C₁₆H₁₂N₆S

SMILES:

s1cccc1\C=N\Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C16H12N6S/c1-2-5-12(6-3-1)22-16-14(10-20-22)15(17-11-18-16)21-19-9-13-7-4-8-23-13/h1-11H,(H,17,18,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0401 kcal/mol

Physical Properties
Molecular Weight: 320.38 g/mol	logS: -4.79279	SlogP: 3.323	Reactive groups: 0

Topological Properties
Globularity: 0.00710603	Sterimol/B1: 2.59517	Sterimol/B2: 2.70608	Sterimol/B3: 4.10998
Sterimol/B4: 4.75015	Sterimol/L: 19.6203

Surface and Volume Properties
Accessible surface: 569.512	Positive charged surface: 320.551	Negative charged surface: 242.938	Volume: 294.125
Hydrophobic surface: 457.477	Hydrophilic surface: 112.035

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.