MMsINC Database Search


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MMsINC code: MMs00786244

Type: Neutral
Formula: C₂₀H₁₇N₃O₆

SMILES:

O1c2c(cc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)C=CC1=O

InChI:

InChI=1/C20H17N3O6/c24-19-6-1-13-11-14(2-5-18(13)29-19)21-20(25)16-12-15(23(26)27)3-4-17(16)22-7-9-28-10-8-22/h1-6,11-12H,7-10H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.724 kcal/mol

Physical Properties
Molecular Weight: 395.371 g/mol	logS: -5.75011	SlogP: 2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0722819	Sterimol/B1: 2.46971	Sterimol/B2: 4.55344	Sterimol/B3: 4.80347
Sterimol/B4: 8.0628	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 623.174	Positive charged surface: 359.262	Negative charged surface: 263.912	Volume: 341
Hydrophobic surface: 428.557	Hydrophilic surface: 194.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.