MMsINC Database Search


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MMsINC code: MMs02573955

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

s1c2CCCCc2c2c1ncnc2N(CC=C)CC=C

InChI:

InChI=1/C16H19N3S/c1-3-9-19(10-4-2)15-14-12-7-5-6-8-13(12)20-16(14)18-11-17-15/h3-4,11H,1-2,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.951 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -4.87261	SlogP: 3.74844	Reactive groups: 0

Topological Properties
Globularity: 0.271102	Sterimol/B1: 2.29453	Sterimol/B2: 3.57191	Sterimol/B3: 6.3573
Sterimol/B4: 7.22827	Sterimol/L: 12.0996

Surface and Volume Properties
Accessible surface: 505.149	Positive charged surface: 327.162	Negative charged surface: 176.456	Volume: 288.375
Hydrophobic surface: 354.782	Hydrophilic surface: 150.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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.