MMsINC Database Search


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MMsINC code: MMs03384459

Type: Neutral
Formula: C₉H₁₀FIN₂O₄

SMILES:

IC1=CN(C2OC(CO)C(F)C2)C(=O)NC1=O

InChI:

InChI=1/C9H10FIN2O4/c10-4-1-7(17-6(4)3-14)13-2-5(11)8(15)12-9(13)16/h2,4,6-7,14H,1,3H2,(H,12,15,16)/t4-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7243 kcal/mol

Physical Properties
Molecular Weight: 356.091 g/mol	logS: -2.67601	SlogP: 0.7888	Reactive groups: 0

Topological Properties
Globularity: 0.0674347	Sterimol/B1: 2.8506	Sterimol/B2: 3.18274	Sterimol/B3: 4.82202
Sterimol/B4: 5.20097	Sterimol/L: 12.2986

Surface and Volume Properties
Accessible surface: 442.106	Positive charged surface: 219.254	Negative charged surface: 222.852	Volume: 217.875
Hydrophobic surface: 240.283	Hydrophilic surface: 201.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.