MMsINC Database Search


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MMsINC code: MMs02613826

Type: Neutral
Formula: C₁₅H₉F₂N₃O₂

SMILES:

Fc1cc(F)ccc1-n1ncc(c1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H9F2N3O2/c16-11-5-6-15(13(17)7-11)19-9-10(8-18-19)12-3-1-2-4-14(12)20(21)22/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4069 kcal/mol

Physical Properties
Molecular Weight: 301.252 g/mol	logS: -5.34536	SlogP: 3.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0486019	Sterimol/B1: 2.42676	Sterimol/B2: 2.44302	Sterimol/B3: 3.99801
Sterimol/B4: 6.26161	Sterimol/L: 15.497

Surface and Volume Properties
Accessible surface: 484.655	Positive charged surface: 211.092	Negative charged surface: 273.563	Volume: 250
Hydrophobic surface: 397.232	Hydrophilic surface: 87.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.