MMsINC Database Search


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MMsINC code: MMs00305371

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

s1cc(nc1NCC=C)-c1cccnc1

InChI:

InChI=1/C11H11N3S/c1-2-5-13-11-14-10(8-15-11)9-4-3-6-12-7-9/h2-4,6-8H,1,5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0883 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -2.28598	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.0153132	Sterimol/B1: 2.25883	Sterimol/B2: 3.19771	Sterimol/B3: 3.54369
Sterimol/B4: 4.86008	Sterimol/L: 15.6084

Surface and Volume Properties
Accessible surface: 440.012	Positive charged surface: 270.064	Negative charged surface: 169.948	Volume: 212
Hydrophobic surface: 322.869	Hydrophilic surface: 117.143

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.