MMsINC Database Search


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MMsINC code: MMs00499656

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1cccnc1)NC(CCc1ccccc1)C

InChI:

InChI=1/C16H19N3S/c1-13(9-10-14-6-3-2-4-7-14)18-16(20)19-15-8-5-11-17-12-15/h2-8,11-13H,9-10H2,1H3,(H2,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9767 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -3.74504	SlogP: 3.38927	Reactive groups: 0

Topological Properties
Globularity: 0.0763462	Sterimol/B1: 2.22982	Sterimol/B2: 2.75618	Sterimol/B3: 4.39895
Sterimol/B4: 6.91416	Sterimol/L: 17.3986

Surface and Volume Properties
Accessible surface: 552.471	Positive charged surface: 344.859	Negative charged surface: 207.612	Volume: 290.75
Hydrophobic surface: 442.26	Hydrophilic surface: 110.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.