MMsINC Database Search


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MMsINC code: MMs02377941

Type: Neutral
Formula: C₉H₁₂FN₃O₄

SMILES:

FC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7781 kcal/mol

Physical Properties
Molecular Weight: 245.21 g/mol	logS: -0.86596	SlogP: -0.8328	Reactive groups: 0

Topological Properties
Globularity: 0.0576993	Sterimol/B1: 3.06765	Sterimol/B2: 3.21481	Sterimol/B3: 3.45899
Sterimol/B4: 5.15582	Sterimol/L: 12.74

Surface and Volume Properties
Accessible surface: 419.603	Positive charged surface: 279.029	Negative charged surface: 140.574	Volume: 199
Hydrophobic surface: 188.432	Hydrophilic surface: 231.171

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.