MMsINC Database Search


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MMsINC code: MMs01643049

Type: Neutral
Formula: C₁₄H₁₉N₃S

SMILES:

s1cc(nc1NCC)-c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C14H19N3S/c1-5-7-17-10(3)8-12(11(17)4)13-9-18-14(16-13)15-6-2/h5,8-9H,1,6-7H2,2-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8892 kcal/mol

Physical Properties
Molecular Weight: 261.393 g/mol	logS: -2.83534	SlogP: 4.11264	Reactive groups: 0

Topological Properties
Globularity: 0.0334144	Sterimol/B1: 3.07478	Sterimol/B2: 3.2523	Sterimol/B3: 3.91908
Sterimol/B4: 5.87526	Sterimol/L: 15.2156

Surface and Volume Properties
Accessible surface: 522.739	Positive charged surface: 321.917	Negative charged surface: 194.557	Volume: 271.125
Hydrophobic surface: 386.556	Hydrophilic surface: 136.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.