MMsINC Database Search


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

MMsINC code: MMs00020049

Type: Neutral
Formula: C₈H₇FN₄

SMILES:

Fc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C8H7FN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.08169 kcal/mol

Physical Properties
Molecular Weight: 178.17 g/mol	logS: -2.78416	SlogP: 0.9333	Reactive groups: 0

Topological Properties
Globularity: 0.000335154	Sterimol/B1: 2.097	Sterimol/B2: 2.10795	Sterimol/B3: 3.05573
Sterimol/B4: 5.95035	Sterimol/L: 10.713

Surface and Volume Properties
Accessible surface: 338.258	Positive charged surface: 212.623	Negative charged surface: 120.358	Volume: 153
Hydrophobic surface: 159.066	Hydrophilic surface: 179.192

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.