MMsINC Database Search


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MMsINC code: MMs02704240

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

s1c2CCCc2nc1Nc1ncccc1

InChI:

InChI=1/C11H11N3S/c1-2-7-12-10(6-1)14-11-13-8-4-3-5-9(8)15-11/h1-2,6-7H,3-5H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6328 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -2.2562	SlogP: 2.77034	Reactive groups: 0

Topological Properties
Globularity: 0.0170122	Sterimol/B1: 2.75	Sterimol/B2: 2.80352	Sterimol/B3: 3.37238
Sterimol/B4: 4.44357	Sterimol/L: 14.0888

Surface and Volume Properties
Accessible surface: 418.986	Positive charged surface: 296.354	Negative charged surface: 122.632	Volume: 203
Hydrophobic surface: 358.226	Hydrophilic surface: 60.76

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.