MMsINC Database Search


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MMsINC code: MMs02667211

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1NC(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11FN2O3/c1-9-6-7-11(15)12(8-9)16-14(18)10-4-2-3-5-13(10)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3964 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -4.914	SlogP: 3.29462	Reactive groups: 0

Topological Properties
Globularity: 0.115119	Sterimol/B1: 2.44715	Sterimol/B2: 2.77998	Sterimol/B3: 5.18022
Sterimol/B4: 5.53403	Sterimol/L: 14.2236

Surface and Volume Properties
Accessible surface: 470.367	Positive charged surface: 225.314	Negative charged surface: 245.053	Volume: 238.5
Hydrophobic surface: 375.211	Hydrophilic surface: 95.156

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.