MMsINC Database Search


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MMsINC code: MMs00772784

Type: Neutral
Formula: C₁₆H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C16H13FN2O3/c1-11-10-14(19(21)22)7-8-15(11)18-16(20)9-4-12-2-5-13(17)6-3-12/h2-10H,1H3,(H,18,20)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9779 kcal/mol

Physical Properties
Molecular Weight: 300.289 g/mol	logS: -5.10637	SlogP: 3.69422	Reactive groups: 0

Topological Properties
Globularity: 0.00928007	Sterimol/B1: 2.02901	Sterimol/B2: 2.14911	Sterimol/B3: 2.87051
Sterimol/B4: 6.6206	Sterimol/L: 18.3042

Surface and Volume Properties
Accessible surface: 530.838	Positive charged surface: 236.415	Negative charged surface: 294.423	Volume: 268.5
Hydrophobic surface: 414.338	Hydrophilic surface: 116.5

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.