MMsINC Database Search


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

MMsINC code: MMs02545997

Type: Neutral
Formula: C₁₃H₁₄F₂N₄

SMILES:

FC(F)c1nc(nc(c1)-c1cc(C)c(cc1)C)NN

InChI:

InChI=1/C13H14F2N4/c1-7-3-4-9(5-8(7)2)10-6-11(12(14)15)18-13(17-10)19-16/h3-6,12H,16H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1218 kcal/mol

Physical Properties
Molecular Weight: 264.279 g/mol	logS: -4.5879	SlogP: 3.07914	Reactive groups: 0

Topological Properties
Globularity: 0.0141191	Sterimol/B1: 2.51059	Sterimol/B2: 2.63684	Sterimol/B3: 4.42411
Sterimol/B4: 5.29781	Sterimol/L: 13.5996

Surface and Volume Properties
Accessible surface: 492.248	Positive charged surface: 279.52	Negative charged surface: 207.418	Volume: 241
Hydrophobic surface: 282.888	Hydrophilic surface: 209.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.