MMsINC Database Search


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

MMsINC code: MMs01720462

Type: Neutral
Formula: C₁₁H₁₇N₄S+

SMILES:

S=C(NC1CC1)NCCNc1[nH+]cccc1

InChI:

InChI=1/C11H16N4S/c16-11(15-9-4-5-9)14-8-7-13-10-3-1-2-6-12-10/h1-3,6,9H,4-5,7-8H2,(H,12,13)(H2,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8811 kcal/mol

Physical Properties
Molecular Weight: 237.351 g/mol	logS: -1.99288	SlogP: 0.5391	Reactive groups: 1

Topological Properties
Globularity: 0.0171987	Sterimol/B1: 2.55435	Sterimol/B2: 2.83819	Sterimol/B3: 3.22159
Sterimol/B4: 6.31565	Sterimol/L: 17.1303

Surface and Volume Properties
Accessible surface: 504.495	Positive charged surface: 355.097	Negative charged surface: 149.398	Volume: 241.5
Hydrophobic surface: 297.295	Hydrophilic surface: 207.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01720463
ENAMINE-ZINC07014701