MMsINC Database Search


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MMsINC code: MMs02113083

Type: Neutral
Formula: C₁₃H₁₆N₄S

SMILES:

S(\C(=N\C#N)\N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C13H16N4S/c1-18-13(15-11-14)17-9-7-16(8-10-17)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.007 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -3.10365	SlogP: 2.00868	Reactive groups: 0

Topological Properties
Globularity: 0.0638202	Sterimol/B1: 2.22933	Sterimol/B2: 2.95006	Sterimol/B3: 4.26516
Sterimol/B4: 4.81351	Sterimol/L: 15.522

Surface and Volume Properties
Accessible surface: 472.479	Positive charged surface: 296.33	Negative charged surface: 176.15	Volume: 252
Hydrophobic surface: 335.113	Hydrophilic surface: 137.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.