MMsINC Database Search


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MMsINC code: MMs01537333

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(CCCC#N)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C12H13N3OS/c1-16-9-4-5-10-11(8-9)15-12(14-10)17-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.055 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -3.93916	SlogP: 2.96738	Reactive groups: 0

Topological Properties
Globularity: 0.011516	Sterimol/B1: 2.37487	Sterimol/B2: 2.37606	Sterimol/B3: 3.13489
Sterimol/B4: 4.8518	Sterimol/L: 18.4842

Surface and Volume Properties
Accessible surface: 490.671	Positive charged surface: 323.005	Negative charged surface: 167.666	Volume: 236.375
Hydrophobic surface: 312.029	Hydrophilic surface: 178.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.