MMsINC Database Search


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MMsINC code: MMs02921972

Type: Neutral
Formula: C₁₅H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13FN2O3/c16-13-5-1-12(2-6-13)10-17-15(19)9-11-3-7-14(8-4-11)18(20)21/h1-8H,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0671 kcal/mol

Physical Properties
Molecular Weight: 288.278 g/mol	logS: -4.44559	SlogP: 2.85917	Reactive groups: 0

Topological Properties
Globularity: 0.0350865	Sterimol/B1: 2.42234	Sterimol/B2: 2.76443	Sterimol/B3: 3.5987
Sterimol/B4: 4.81723	Sterimol/L: 17.8509

Surface and Volume Properties
Accessible surface: 524.163	Positive charged surface: 262.217	Negative charged surface: 261.945	Volume: 257.875
Hydrophobic surface: 393.719	Hydrophilic surface: 130.444

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.