MMsINC Database Search


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MMsINC code: MMs01883126

Type: Neutral
Formula: C₁₆H₁₄N₄S

SMILES:

s1cc(c2c1ncnc2N(CCC#N)C)-c1ccccc1

InChI:

InChI=1/C16H14N4S/c1-20(9-5-8-17)15-14-13(12-6-3-2-4-7-12)10-21-16(14)19-11-18-15/h2-4,6-7,10-11H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4337 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -5.47701	SlogP: 3.70818	Reactive groups: 0

Topological Properties
Globularity: 0.275321	Sterimol/B1: 2.28043	Sterimol/B2: 4.09037	Sterimol/B3: 6.14645
Sterimol/B4: 7.36542	Sterimol/L: 12.2686

Surface and Volume Properties
Accessible surface: 493.833	Positive charged surface: 293.427	Negative charged surface: 197.054	Volume: 281.5
Hydrophobic surface: 344.775	Hydrophilic surface: 149.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.