MMsINC Database Search


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

MMsINC code: MMs00918540

Type: Tautomer
Formula: C₁₄H₁₅N₃

SMILES:

[nH]1c2c3c(ccc2nc1CCCN)cccc3

InChI:

InChI=1/C14H15N3/c15-9-3-6-13-16-12-8-7-10-4-1-2-5-11(10)14(12)17-13/h1-2,4-5,7-8H,3,6,9,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2789 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.44244	SlogP: 2.60737	Reactive groups: 0

Topological Properties
Globularity: 0.0265101	Sterimol/B1: 2.70969	Sterimol/B2: 3.57284	Sterimol/B3: 3.63067
Sterimol/B4: 5.53061	Sterimol/L: 15.7008

Surface and Volume Properties
Accessible surface: 470.782	Positive charged surface: 309.673	Negative charged surface: 150.037	Volume: 230
Hydrophobic surface: 366.652	Hydrophilic surface: 104.13

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00918539
CHEMDIV-ZINC03902914