MMsINC Database Search


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MMsINC code: MMs00826955

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

O1C(=N\C(=C/Nc2ccc(cc2)-c2ccc([N+](=O)[O-])cc2)\C1=O)c1ccccc
1

InChI:

InChI=1/C22H15N3O4/c26-22-20(24-21(29-22)17-4-2-1-3-5-17)14-23-18-10-6-15(7-11-18)16-8-12-19(13-9-16)25(27)28/h1-14,23H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.742 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -7.86327	SlogP: 4.5187	Reactive groups: 0

Topological Properties
Globularity: 2.38009e-07	Sterimol/B1: 2.10038	Sterimol/B2: 2.106	Sterimol/B3: 3.37904
Sterimol/B4: 6.04351	Sterimol/L: 23.0754

Surface and Volume Properties
Accessible surface: 650.719	Positive charged surface: 279.535	Negative charged surface: 360.916	Volume: 352.625
Hydrophobic surface: 484.909	Hydrophilic surface: 165.81

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.