MMsINC Database Search


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MMsINC code: MMs00499704

Type: Neutral
Formula: C₁₃H₁₉N₃S

SMILES:

S=C(Nc1cccnc1)NCC1CCCCC1

InChI:

InChI=1/C13H19N3S/c17-13(16-12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7583 kcal/mol

Physical Properties
Molecular Weight: 249.382 g/mol	logS: -3.56106	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0561706	Sterimol/B1: 2.27384	Sterimol/B2: 3.28509	Sterimol/B3: 3.98843
Sterimol/B4: 4.2725	Sterimol/L: 16.3428

Surface and Volume Properties
Accessible surface: 487.755	Positive charged surface: 360.685	Negative charged surface: 127.07	Volume: 252.125
Hydrophobic surface: 389.271	Hydrophilic surface: 98.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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.