MMsINC Database Search


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MMsINC code: MMs00776459

Type: Neutral
Formula: C₂₀H₁₇FN₂O₃

SMILES:

Fc1ccc(NCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H17FN2O3/c21-17-7-9-18(10-8-17)22-13-16-3-1-2-4-20(16)26-14-15-5-11-19(12-6-15)23(24)25/h1-12,22H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.914 kcal/mol

Physical Properties
Molecular Weight: 352.365 g/mol	logS: -5.85273	SlogP: 5.4578	Reactive groups: 0

Topological Properties
Globularity: 0.14071	Sterimol/B1: 3.04874	Sterimol/B2: 3.68154	Sterimol/B3: 3.78094
Sterimol/B4: 11.3923	Sterimol/L: 13.8163

Surface and Volume Properties
Accessible surface: 622.812	Positive charged surface: 307.494	Negative charged surface: 315.318	Volume: 326.875
Hydrophobic surface: 520.882	Hydrophilic surface: 101.93

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.