MMsINC Database Search


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

MMsINC code: MMs00270580

Type: Neutral
Formula: C₁₃H₁₆FN₃

SMILES:

Fc1ccc(cc1)CNCCCn1ccnc1

InChI:

InChI=1/C13H16FN3/c14-13-4-2-12(3-5-13)10-15-6-1-8-17-9-7-16-11-17/h2-5,7,9,11,15H,1,6,8,10H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4571 kcal/mol

Physical Properties
Molecular Weight: 233.29 g/mol	logS: -1.9147	SlogP: 2.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0737113	Sterimol/B1: 2.47276	Sterimol/B2: 3.02575	Sterimol/B3: 3.79345
Sterimol/B4: 5.00362	Sterimol/L: 16.0751

Surface and Volume Properties
Accessible surface: 491.821	Positive charged surface: 342.341	Negative charged surface: 149.48	Volume: 235.75
Hydrophobic surface: 433.827	Hydrophilic surface: 57.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00270582
ASINEX-ZINC02380307