MMsINC Database Search


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MMsINC code: MMs03536959

Type: Ionized
Formula: C₉H₉FN₃O₅-

SMILES:

FC1=CN(C(=O)NCCCC(=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C9H10FN3O5/c10-5-4-13(9(18)12-7(5)16)8(17)11-3-1-2-6(14)15/h4H,1-3H2,(H,11,17)(H,14,15)(H,12,16,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.10555 kcal/mol

Physical Properties
Molecular Weight: 258.185 g/mol	logS: -1.26481	SlogP: -1.3023	Reactive groups: 0

Topological Properties
Globularity: 0.0510666	Sterimol/B1: 3.17273	Sterimol/B2: 3.48257	Sterimol/B3: 3.67973
Sterimol/B4: 5.10019	Sterimol/L: 14.3219

Surface and Volume Properties
Accessible surface: 436.748	Positive charged surface: 213.05	Negative charged surface: 223.697	Volume: 202.625
Hydrophobic surface: 163.083	Hydrophilic surface: 273.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03536958
PUBCHEM-ZINC06090995