MMsINC Database Search


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MMsINC code: MMs03168635

Type: Neutral
Formula: C₉H₁₂FN₃O₃

SMILES:

Fc1[nH]c(cn1)CC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C9H12FN3O3/c1-5(14)12-7(8(15)16-2)3-6-4-11-9(10)13-6/h4,7H,3H2,1-2H3,(H,11,13)(H,12,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.878 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -1.66187	SlogP: -0.23103	Reactive groups: 0

Topological Properties
Globularity: 0.091686	Sterimol/B1: 2.12416	Sterimol/B2: 2.83826	Sterimol/B3: 3.1333
Sterimol/B4: 7.97739	Sterimol/L: 12.8674

Surface and Volume Properties
Accessible surface: 422.679	Positive charged surface: 296.413	Negative charged surface: 126.266	Volume: 200.625
Hydrophobic surface: 295.818	Hydrophilic surface: 126.861

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.