MMsINC Database Search


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MMsINC code: MMs03782111

Type: Neutral
Formula: C₉H₁₀FN₅O₄

SMILES:

FC1=CN(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O

InChI:

InChI=1/C9H10FN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1614 kcal/mol

Physical Properties
Molecular Weight: 271.208 g/mol	logS: -1.03386	SlogP: 0.2442	Reactive groups: 1

Topological Properties
Globularity: 0.177797	Sterimol/B1: 2.51371	Sterimol/B2: 4.83825	Sterimol/B3: 4.8654
Sterimol/B4: 5.37363	Sterimol/L: 12.0484

Surface and Volume Properties
Accessible surface: 438.641	Positive charged surface: 231.707	Negative charged surface: 206.934	Volume: 210.875
Hydrophobic surface: 189.387	Hydrophilic surface: 249.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.