MMsINC Database Search


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MMsINC code: MMs02494901

Type: Neutral
Formula: C₉H₁₂FN₃O₆

SMILES:

FC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1NO

InChI:

InChI=1/C9H12FN3O6/c10-3-1-13(9(17)11-7(3)12-18)8-6(16)5(15)4(2-14)19-8/h1,4-6,8,14-16,18H,2H2,(H,11,12,17)/t4-,5+,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0242 kcal/mol

Physical Properties
Molecular Weight: 277.208 g/mol	logS: -0.26504	SlogP: -1.8419	Reactive groups: 0

Topological Properties
Globularity: 0.0796647	Sterimol/B1: 3.14248	Sterimol/B2: 3.3025	Sterimol/B3: 3.56895
Sterimol/B4: 5.12757	Sterimol/L: 13.9842

Surface and Volume Properties
Accessible surface: 440.151	Positive charged surface: 287.978	Negative charged surface: 152.173	Volume: 213
Hydrophobic surface: 171.15	Hydrophilic surface: 269.001

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.