MMsINC Database Search


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MMsINC code: MMs00412828

Type: Neutral
Formula: C₂₂H₁₆FN₃O₃

SMILES:

Fc1ccccc1-c1[nH]c(c(n1)-c1cc([N+](=O)[O-])ccc1OC)-c1ccccc1

InChI:

InChI=1/C22H16FN3O3/c1-29-19-12-11-15(26(27)28)13-17(19)21-20(14-7-3-2-4-8-14)24-22(25-21)16-9-5-6-10-18(16)23/h2-13H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.544 kcal/mol

Physical Properties
Molecular Weight: 389.386 g/mol	logS: -8.60071	SlogP: 5.4666	Reactive groups: 0

Topological Properties
Globularity: 0.101082	Sterimol/B1: 2.16008	Sterimol/B2: 2.20798	Sterimol/B3: 5.95997
Sterimol/B4: 10.8151	Sterimol/L: 16.3663

Surface and Volume Properties
Accessible surface: 624.655	Positive charged surface: 343.103	Negative charged surface: 281.552	Volume: 354.875
Hydrophobic surface: 528.685	Hydrophilic surface: 95.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.