MMsINC Database Search


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MMsINC code: MMs00389475

Type: Neutral
Formula: C₂₂H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1\C=N\Nc1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C22H16FN5O2/c23-18-8-6-16(7-9-18)22-17(15-27(26-22)20-4-2-1-3-5-20)14-24-25-19-10-12-21(13-11-19)28(29)30/h1-15,25H/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.057 kcal/mol

Physical Properties
Molecular Weight: 401.401 g/mol	logS: -6.64121	SlogP: 5.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0122867	Sterimol/B1: 2.49124	Sterimol/B2: 2.73123	Sterimol/B3: 2.90528
Sterimol/B4: 12.9403	Sterimol/L: 17.6707

Surface and Volume Properties
Accessible surface: 676.577	Positive charged surface: 303.102	Negative charged surface: 373.475	Volume: 365.625
Hydrophobic surface: 525.439	Hydrophilic surface: 151.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.