MMsINC Database Search


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MMsINC code: MMs00613596

Type: Neutral
Formula: C₁₅H₁₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11FN2O3/c16-13-3-1-2-4-14(13)17-15(19)10-7-11-5-8-12(9-6-11)18(20)21/h1-10H,(H,17,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0435 kcal/mol

Physical Properties
Molecular Weight: 286.262 g/mol	logS: -4.9459	SlogP: 3.3858	Reactive groups: 0

Topological Properties
Globularity: 0.00585176	Sterimol/B1: 2.097	Sterimol/B2: 2.70746	Sterimol/B3: 2.82891
Sterimol/B4: 5.31292	Sterimol/L: 18.0671

Surface and Volume Properties
Accessible surface: 501.919	Positive charged surface: 216.507	Negative charged surface: 285.411	Volume: 252.375
Hydrophobic surface: 378.735	Hydrophilic surface: 123.184

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.