MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00048742

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

S=C1NN=C(N1C)c1cc(ccc1)C

InChI:

InChI=1/C10H11N3S/c1-7-4-3-5-8(6-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5385 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -3.53639	SlogP: 1.47652	Reactive groups: 0

Topological Properties
Globularity: 0.0230833	Sterimol/B1: 2.53206	Sterimol/B2: 2.54253	Sterimol/B3: 3.14285
Sterimol/B4: 5.57692	Sterimol/L: 13.4836

Surface and Volume Properties
Accessible surface: 401.373	Positive charged surface: 223.974	Negative charged surface: 177.399	Volume: 196.125
Hydrophobic surface: 258.488	Hydrophilic surface: 142.885

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.