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ASINEX-ZINC04762958

MMsINC code: MMs00370123

Type: Neutral
Formula: C₁₉H₁₇N₃O₆

SMILES:

OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17N3O6/c23-17(24)10-11-20-19(26)16(21-18(25)14-4-2-1-3-5-14)12-13-6-8-15(9-7-13)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.802 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.36 g/mol	logS: -4.71084	SlogP: 1.9566	Reactive groups: 0

Topological Properties
Globularity: 0.0488799	Sterimol/B1: 2.53016	Sterimol/B2: 3.30426	Sterimol/B3: 3.95363
Sterimol/B4: 10.0898	Sterimol/L: 18.5391

Surface and Volume Properties
Accessible surface: 628.464	Positive charged surface: 308.095	Negative charged surface: 320.369	Volume: 339.125
Hydrophobic surface: 388.298	Hydrophilic surface: 240.166

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00370124
ASINEX-ZINC04762958