MMsINC Database Search


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MMsINC code: MMs02119385

Type: Neutral
Formula: C₁₄H₁₆N₄OS

SMILES:

s1c(cnc1N1CCN(CC1)c1ccccc1)\C=N/O

InChI:

InChI=1/C14H16N4OS/c19-16-11-13-10-15-14(20-13)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10-11,19H,6-9H2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.302 kcal/mol

Physical Properties
Molecular Weight: 288.375 g/mol	logS: -2.6285	SlogP: 2.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0341366	Sterimol/B1: 2.60419	Sterimol/B2: 3.06059	Sterimol/B3: 3.75034
Sterimol/B4: 4.17672	Sterimol/L: 16.948

Surface and Volume Properties
Accessible surface: 514.951	Positive charged surface: 353.638	Negative charged surface: 161.313	Volume: 267.125
Hydrophobic surface: 378.217	Hydrophilic surface: 136.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.