MMsINC Database Search


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MMsINC code: MMs02118031

Type: Neutral
Formula: C₁₅H₁₉N₃S

SMILES:

S(CC)C=1NC(C=C(N=1)\C=C\c1cccnc1)(C)C

InChI:

InChI=1/C15H19N3S/c1-4-19-14-17-13(10-15(2,3)18-14)8-7-12-6-5-9-16-11-12/h5-11H,4H2,1-3H3,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7615 kcal/mol

Physical Properties
Molecular Weight: 273.404 g/mol	logS: -3.62314	SlogP: 3.4696	Reactive groups: 0

Topological Properties
Globularity: 0.0517545	Sterimol/B1: 1.969	Sterimol/B2: 3.33793	Sterimol/B3: 3.40877
Sterimol/B4: 9.81905	Sterimol/L: 14.6464

Surface and Volume Properties
Accessible surface: 540.961	Positive charged surface: 362.365	Negative charged surface: 178.597	Volume: 281.875
Hydrophobic surface: 400.288	Hydrophilic surface: 140.673

Pharmacophoric Properties
Hydrogen bond donors: 1	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.