MMsINC Database Search


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

MMsINC code: MMs00109759

Type: Neutral
Formula: C₁₁H₁₃N₃S

SMILES:

S=C1NN=C(N1CC)c1cc(ccc1)C

InChI:

InChI=1/C11H13N3S/c1-3-14-10(12-13-11(14)15)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.175 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -3.8636	SlogP: 1.86662	Reactive groups: 0

Topological Properties
Globularity: 0.0409264	Sterimol/B1: 2.26451	Sterimol/B2: 2.82874	Sterimol/B3: 3.42397
Sterimol/B4: 6.47181	Sterimol/L: 13.3382

Surface and Volume Properties
Accessible surface: 421.269	Positive charged surface: 231.029	Negative charged surface: 190.24	Volume: 213.875
Hydrophobic surface: 265.609	Hydrophilic surface: 155.66

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.