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MMsINC code: MMs01583592

Type: Neutral
Formula: C₁₆H₁₄F₂N₅O₃+

SMILES:

FC(F)Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C16H13F2N5O3/c1-22-13-5-3-2-4-12(13)20-16(22)21-19-9-10-8-11(23(24)25)6-7-14(10)26-15(17)18/h2-9,15H,1H3,(H,20,21)/p+1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2933 kcal/mol

Physical Properties
Molecular Weight: 362.316 g/mol	logS: -4.82245	SlogP: 3.7271	Reactive groups: 0

Topological Properties
Globularity: 0.00583177	Sterimol/B1: 1.97065	Sterimol/B2: 2.58791	Sterimol/B3: 2.60363
Sterimol/B4: 7.88594	Sterimol/L: 18.0664

Surface and Volume Properties
Accessible surface: 579.594	Positive charged surface: 315.755	Negative charged surface: 263.839	Volume: 308.375
Hydrophobic surface: 329.005	Hydrophilic surface: 250.589

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

MMs01583593
ENAMINE-ZINC05072502