MMsINC Database Search


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

MMsINC code: MMs02256034

Type: Neutral
Formula: C₁₁H₁₈N₄S

SMILES:

S=C(Nc1ccccc1)NCCNCCN

InChI:

InChI=1/C11H18N4S/c12-6-7-13-8-9-14-11(16)15-10-4-2-1-3-5-10/h1-5,13H,6-9,12H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5502 kcal/mol

Physical Properties
Molecular Weight: 238.359 g/mol	logS: -2.10313	SlogP: 0.5213	Reactive groups: 0

Topological Properties
Globularity: 0.0179588	Sterimol/B1: 2.8253	Sterimol/B2: 3.11167	Sterimol/B3: 3.3522
Sterimol/B4: 4.3475	Sterimol/L: 18.0541

Surface and Volume Properties
Accessible surface: 504.646	Positive charged surface: 356.87	Negative charged surface: 147.776	Volume: 241.25
Hydrophobic surface: 329.089	Hydrophilic surface: 175.557

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02256035
NCID-ZINC01603337