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ASINEX-ZINC04043384

MMsINC code: MMs00298081

Type: Ionized
Formula: C₁₈H₁₆N₃O₄-

SMILES:

O=C(N\C(=C/c1ccncc1)\C(=O)NCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17N3O4/c22-16(23)8-11-20-18(25)15(12-13-6-9-19-10-7-13)21-17(24)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7652 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.343 g/mol	logS: -2.92292	SlogP: 0.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0782705	Sterimol/B1: 3.5808	Sterimol/B2: 4.16614	Sterimol/B3: 4.63867
Sterimol/B4: 6.78297	Sterimol/L: 15.6111

Surface and Volume Properties
Accessible surface: 606.117	Positive charged surface: 357.55	Negative charged surface: 248.567	Volume: 314.875
Hydrophobic surface: 426.446	Hydrophilic surface: 179.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00298080
ASINEX-ZINC04043384