MMsINC Database Search


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MMsINC code: MMs01436193

Type: Neutral
Formula: C₁₉H₁₉N₃O₇

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H19N3O7/c1-2-28-16-9-4-3-8-15(16)19(25)20-11-18(24)29-12-17(23)21-13-6-5-7-14(10-13)22(26)27/h3-10H,2,11-12H2,1H3,(H,20,25)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.109 kcal/mol

Physical Properties
Molecular Weight: 401.375 g/mol	logS: -5.10343	SlogP: 1.9052	Reactive groups: 1

Topological Properties
Globularity: 0.0100712	Sterimol/B1: 1.969	Sterimol/B2: 3.00777	Sterimol/B3: 3.24214
Sterimol/B4: 8.72047	Sterimol/L: 22.3083

Surface and Volume Properties
Accessible surface: 700.872	Positive charged surface: 401.212	Negative charged surface: 299.66	Volume: 352.75
Hydrophobic surface: 461.262	Hydrophilic surface: 239.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.