MMsINC Database Search


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MMsINC code: MMs03782901

Type: Neutral
Formula: C₉H₁₁F₂N₃O₃

SMILES:

FC1(F)CC(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H11F2N3O3/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8916 kcal/mol

Physical Properties
Molecular Weight: 247.201 g/mol	logS: -1.3826	SlogP: 0.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0771041	Sterimol/B1: 2.96287	Sterimol/B2: 3.25182	Sterimol/B3: 3.2988
Sterimol/B4: 5.90166	Sterimol/L: 12.0911

Surface and Volume Properties
Accessible surface: 405.616	Positive charged surface: 238.532	Negative charged surface: 167.083	Volume: 195.125
Hydrophobic surface: 160.097	Hydrophilic surface: 245.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.