MMsINC Database Search


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

MMsINC code: MMs00077489

Type: Neutral
Formula: C₁₆H₁₉FN₄O

SMILES:

Fc1cnc(nc1N1CCOCC1)Nc1cccc(C)c1C

InChI:

InChI=1/C16H19FN4O/c1-11-4-3-5-14(12(11)2)19-16-18-10-13(17)15(20-16)21-6-8-22-9-7-21/h3-5,10H,6-9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.384 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -3.96932	SlogP: 2.81274	Reactive groups: 0

Topological Properties
Globularity: 0.035815	Sterimol/B1: 2.76308	Sterimol/B2: 3.29357	Sterimol/B3: 3.64222
Sterimol/B4: 6.10507	Sterimol/L: 16.0201

Surface and Volume Properties
Accessible surface: 534.537	Positive charged surface: 393.029	Negative charged surface: 141.509	Volume: 286.625
Hydrophobic surface: 475.793	Hydrophilic surface: 58.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.