MMsINC Database Search


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

MMsINC code: MMs00838986

Type: Neutral
Formula: C₁₁H₁₄FN₅

SMILES:

Fc1ccc(N2C(N=C(N=C2N)N)(C)C)cc1

InChI:

InChI=1/C11H14FN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.0276 kcal/mol

Physical Properties
Molecular Weight: 235.266 g/mol	logS: -3.10645	SlogP: 1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.266936	Sterimol/B1: 2.34029	Sterimol/B2: 2.88396	Sterimol/B3: 4.42426
Sterimol/B4: 6.24164	Sterimol/L: 12.671

Surface and Volume Properties
Accessible surface: 432.247	Positive charged surface: 276.44	Negative charged surface: 155.807	Volume: 217.375
Hydrophobic surface: 240.201	Hydrophilic surface: 192.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.