MMsINC Database Search


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MMsINC code: MMs03480238

Type: Neutral
Formula: C₆H₆FN₃O₃

SMILES:

FC1=CN(C(=O)NC)C(=O)NC1=O

InChI:

InChI=1/C6H6FN3O3/c1-8-5(12)10-2-3(7)4(11)9-6(10)13/h2H,1H3,(H,8,12)(H,9,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.02986 kcal/mol

Physical Properties
Molecular Weight: 187.13 g/mol	logS: -0.92483	SlogP: -0.2026	Reactive groups: 0

Topological Properties
Globularity: 0.0141512	Sterimol/B1: 2.36925	Sterimol/B2: 2.3782	Sterimol/B3: 4.00734
Sterimol/B4: 4.27328	Sterimol/L: 11.322

Surface and Volume Properties
Accessible surface: 330.921	Positive charged surface: 191.844	Negative charged surface: 139.076	Volume: 141.125
Hydrophobic surface: 161.933	Hydrophilic surface: 168.988

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

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Ions/Tautomers related molecules: no related molecules available.