MMsINC Database Search


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MMsINC code: MMs00412824

Type: Neutral
Formula: C₂₂H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)-c1[nH]c(c(n1)-c1cc([N+](=O)[O-])ccc1OC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.97 kcal/mol

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

Topological Properties
Globularity: 0.100189	Sterimol/B1: 2.16008	Sterimol/B2: 2.20702	Sterimol/B3: 5.95734
Sterimol/B4: 10.8115	Sterimol/L: 16.6376

Surface and Volume Properties
Accessible surface: 632.266	Positive charged surface: 340.94	Negative charged surface: 291.326	Volume: 353.375
Hydrophobic surface: 531.565	Hydrophilic surface: 100.701

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.