MMsINC Database Search


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MMsINC code: MMs02614178

Type: Neutral
Formula: C₁₇H₁₅N₅S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCC#N)c1)C

InChI:

InChI=1/C17H15N5S/c1-12-21-15(9-17(22-12)20-6-3-5-18)13-8-14(11-19-10-13)16-4-2-7-23-16/h2,4,7-11H,3,6H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0058 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -3.83301	SlogP: 3.9011	Reactive groups: 0

Topological Properties
Globularity: 0.00709717	Sterimol/B1: 2.00991	Sterimol/B2: 2.37371	Sterimol/B3: 2.51203
Sterimol/B4: 9.72339	Sterimol/L: 17.6236

Surface and Volume Properties
Accessible surface: 589.518	Positive charged surface: 348.674	Negative charged surface: 235.252	Volume: 306.875
Hydrophobic surface: 422.473	Hydrophilic surface: 167.045

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.