MMsINC Database Search


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

MMsINC code: MMs02922293

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(NCc1cccnc1)NCCc1ccccc1

InChI:

InChI=1/C15H17N3S/c19-15(18-12-14-7-4-9-16-11-14)17-10-8-13-5-2-1-3-6-13/h1-7,9,11H,8,10,12H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3476 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.1601	SlogP: 2.55477	Reactive groups: 1

Topological Properties
Globularity: 0.0384623	Sterimol/B1: 3.48228	Sterimol/B2: 3.63306	Sterimol/B3: 3.80629
Sterimol/B4: 4.32622	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 540.921	Positive charged surface: 340.121	Negative charged surface: 200.8	Volume: 274.25
Hydrophobic surface: 425.012	Hydrophilic surface: 115.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.