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MMsINC code: MMs00493494

Type: Tautomer
Formula: C₁₁H₇FN₂O₃

SMILES:

Fc1ccc(\N=C/c2oc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C11H7FN2O3/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-7H/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9435 kcal/mol

Physical Properties
Molecular Weight: 234.186 g/mol	logS: -4.45766	SlogP: 3.0775	Reactive groups: 0

Topological Properties
Globularity: 0.173247	Sterimol/B1: 2.34759	Sterimol/B2: 4.10907	Sterimol/B3: 4.5415
Sterimol/B4: 5.80519	Sterimol/L: 10.471

Surface and Volume Properties
Accessible surface: 396.061	Positive charged surface: 191.416	Negative charged surface: 204.644	Volume: 195.625
Hydrophobic surface: 277.649	Hydrophilic surface: 118.412

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

search links for this molecule:

Parent related molecule:

MMs00493493
CHEMBLOCK-ZINC00068537