MMsINC Database Search


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MMsINC code: MMs01368309

Type: Neutral
Formula: C₁₄H₁₀F₂N₃O₃+

SMILES:

FC(F)Oc1ccc(cc1)-c1[nH+]c2n(C=C([N+](=O)[O-])C=C2)c1

InChI:

InChI=1/C14H9F2N3O3/c15-14(16)22-11-4-1-9(2-5-11)12-8-18-7-10(19(20)21)3-6-13(18)17-12/h1-8,14H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8824 kcal/mol

Physical Properties
Molecular Weight: 306.248 g/mol	logS: -3.94702	SlogP: 3.0924	Reactive groups: 1

Topological Properties
Globularity: 0.0129329	Sterimol/B1: 2.51546	Sterimol/B2: 2.92647	Sterimol/B3: 3.42551
Sterimol/B4: 5.00792	Sterimol/L: 17.5413

Surface and Volume Properties
Accessible surface: 494.724	Positive charged surface: 257.465	Negative charged surface: 237.259	Volume: 249.25
Hydrophobic surface: 251.505	Hydrophilic surface: 243.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01368310
ENAMINE-ZINC03318046