MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00382114

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)=138.493 kcal/mol

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

Topological Properties
Globularity: 2.28708e-07	Sterimol/B1: 2.0985	Sterimol/B2: 2.10549	Sterimol/B3: 3.16283
Sterimol/B4: 7.08812	Sterimol/L: 22.5255

Surface and Volume Properties
Accessible surface: 653.181	Positive charged surface: 280.223	Negative charged surface: 362.567	Volume: 352.5
Hydrophobic surface: 478.304	Hydrophilic surface: 174.877

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.