MMsINC Database Search


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MMsINC code: MMs01292131

Type: Neutral
Formula: C₁₆H₁₄N₆S

SMILES:

S=C(N\N=C\c1cn(nc1-c1cccnc1)-c1ccccc1)N

InChI:

InChI=1/C16H14N6S/c17-16(23)20-19-10-13-11-22(14-6-2-1-3-7-14)21-15(13)12-5-4-8-18-9-12/h1-11H,(H3,17,20,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6816 kcal/mol

Physical Properties
Molecular Weight: 322.396 g/mol	logS: -3.86191	SlogP: 2.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0160604	Sterimol/B1: 2.84226	Sterimol/B2: 3.09212	Sterimol/B3: 5.36517
Sterimol/B4: 5.5491	Sterimol/L: 17.044

Surface and Volume Properties
Accessible surface: 547.75	Positive charged surface: 297.92	Negative charged surface: 249.83	Volume: 298.75
Hydrophobic surface: 353.395	Hydrophilic surface: 194.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.