MMsINC Database Search


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

MMsINC code: MMs02795799

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H15N3/c1-2-6-14-11-20(10-9-13(14)5-1)17-15-7-3-4-8-16(15)18-12-19-17/h1-8,12H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8055 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.32486	SlogP: 3.45887	Reactive groups: 0

Topological Properties
Globularity: 0.142708	Sterimol/B1: 3.88594	Sterimol/B2: 4.11449	Sterimol/B3: 4.45191
Sterimol/B4: 5.84469	Sterimol/L: 14.6445

Surface and Volume Properties
Accessible surface: 485.15	Positive charged surface: 313.048	Negative charged surface: 168.097	Volume: 262.375
Hydrophobic surface: 418.124	Hydrophilic surface: 67.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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.