MMsINC Database Search


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MMsINC code: MMs03469984

Type: Neutral
Formula: C₈H₇FN₄

SMILES:

Fc1cc2nc(nc(N)c2cc1)N

InChI:

InChI=1/C8H7FN4/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/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)=-7.20318 kcal/mol

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

Topological Properties
Globularity: 1.73708e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09829	Sterimol/B3: 4.44703
Sterimol/B4: 4.4938	Sterimol/L: 10.6716

Surface and Volume Properties
Accessible surface: 337.172	Positive charged surface: 201.147	Negative charged surface: 130.489	Volume: 151.875
Hydrophobic surface: 157.898	Hydrophilic surface: 179.274

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

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Ions/Tautomers related molecules: no related molecules available.