MMsINC Database Search


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MMsINC code: MMs00111154

Type: Neutral
Formula: C₁₄H₁₃FN₂O₂

SMILES:

Fc1cc(C)c(NCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C14H13FN2O2/c1-10-8-12(15)4-7-14(10)16-9-11-2-5-13(6-3-11)17(18)19/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1241 kcal/mol

Physical Properties
Molecular Weight: 260.268 g/mol	logS: -4.19492	SlogP: 3.92082	Reactive groups: 0

Topological Properties
Globularity: 0.0746341	Sterimol/B1: 2.16986	Sterimol/B2: 3.61509	Sterimol/B3: 3.62072
Sterimol/B4: 6.40399	Sterimol/L: 15.7383

Surface and Volume Properties
Accessible surface: 485.722	Positive charged surface: 230.958	Negative charged surface: 254.765	Volume: 239.625
Hydrophobic surface: 394.769	Hydrophilic surface: 90.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.