MMsINC Database Search


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MMsINC code: MMs02123541

Type: Neutral
Formula: C₁₂H₉F₂N₃O₂

SMILES:

Fc1cc(ccc1F)CNc1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9F2N3O2/c13-9-4-3-8(6-10(9)14)7-16-12-11(17(18)19)2-1-5-15-12/h1-6H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6881 kcal/mol

Physical Properties
Molecular Weight: 265.219 g/mol	logS: -3.38255	SlogP: 3.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0916166	Sterimol/B1: 3.53922	Sterimol/B2: 3.68182	Sterimol/B3: 3.74096
Sterimol/B4: 5.54824	Sterimol/L: 14.3284

Surface and Volume Properties
Accessible surface: 464.149	Positive charged surface: 228.432	Negative charged surface: 235.717	Volume: 221.125
Hydrophobic surface: 362.885	Hydrophilic surface: 101.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.