MMsINC Database Search


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

MMsINC code: MMs01988908

Type: Tautomer
Formula: C₁₃H₁₃FN₂

SMILES:

Fc1ccccc1C1NCCn2c1ccc2

InChI:

InChI=1/C13H13FN2/c14-11-5-2-1-4-10(11)13-12-6-3-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6428 kcal/mol

Physical Properties
Molecular Weight: 216.259 g/mol	logS: -1.82725	SlogP: 2.6817	Reactive groups: 0

Topological Properties
Globularity: 0.161572	Sterimol/B1: 2.3377	Sterimol/B2: 3.32225	Sterimol/B3: 4.73404
Sterimol/B4: 6.03046	Sterimol/L: 11.7964

Surface and Volume Properties
Accessible surface: 401.163	Positive charged surface: 245.61	Negative charged surface: 155.553	Volume: 209.75
Hydrophobic surface: 364.195	Hydrophilic surface: 36.968

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

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:

MMs01988907
IFLAB-ZINC02455012