MMsINC Database Search


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MMsINC code: MMs02784053

Type: Neutral
Formula: C₂₄H₁₇N₃O₄

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C24H17N3O4/c28-23(18-9-4-11-20(15-18)27(30)31)25-19-10-3-8-17(14-19)24(29)26-22-13-5-7-16-6-1-2-12-21(16)22/h1-15H,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.617 kcal/mol

Physical Properties
Molecular Weight: 411.417 g/mol	logS: -7.99297	SlogP: 5.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0282789	Sterimol/B1: 2.33006	Sterimol/B2: 4.70179	Sterimol/B3: 5.52257
Sterimol/B4: 5.93372	Sterimol/L: 20.3949

Surface and Volume Properties
Accessible surface: 671.098	Positive charged surface: 307.103	Negative charged surface: 353.638	Volume: 374.25
Hydrophobic surface: 522.955	Hydrophilic surface: 148.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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.