MMsINC Database Search


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

MMsINC code: MMs01064070

Type: Neutral
Formula: C₁₆H₁₅F₂N₅

SMILES:

Fc1cc(F)ccc1Nc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C16H15F2N5/c17-10-5-6-12(11(18)8-10)21-15-14-16(20-9-19-15)23-7-3-1-2-4-13(23)22-14/h5-6,8-9H,1-4,7H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8015 kcal/mol

Physical Properties
Molecular Weight: 315.327 g/mol	logS: -4.50849	SlogP: 3.84087	Reactive groups: 0

Topological Properties
Globularity: 0.0282887	Sterimol/B1: 2.71181	Sterimol/B2: 3.55542	Sterimol/B3: 4.09841
Sterimol/B4: 5.14725	Sterimol/L: 16.6991

Surface and Volume Properties
Accessible surface: 520.924	Positive charged surface: 351.247	Negative charged surface: 169.676	Volume: 276.25
Hydrophobic surface: 432.852	Hydrophilic surface: 88.072

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.