MMsINC Database Search


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MMsINC code: MMs00305762

Type: Neutral
Formula: C₁₅H₁₁N₅S

SMILES:

S(CC#N)c1nnc(n1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C15H11N5S/c16-8-11-21-15-19-18-14(12-6-9-17-10-7-12)20(15)13-4-2-1-3-5-13/h1-7,9-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0944 kcal/mol

Physical Properties
Molecular Weight: 293.354 g/mol	logS: -5.12928	SlogP: 2.94498	Reactive groups: 0

Topological Properties
Globularity: 0.0794305	Sterimol/B1: 2.52332	Sterimol/B2: 3.36183	Sterimol/B3: 3.51492
Sterimol/B4: 8.66746	Sterimol/L: 15.2422

Surface and Volume Properties
Accessible surface: 509.388	Positive charged surface: 296.353	Negative charged surface: 213.035	Volume: 270.875
Hydrophobic surface: 336.991	Hydrophilic surface: 172.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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.