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MMsINC code: MMs00298080

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccncc1

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)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4174 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -2.66247	SlogP: 1.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0602478	Sterimol/B1: 3.11868	Sterimol/B2: 3.88015	Sterimol/B3: 5.92796
Sterimol/B4: 6.14607	Sterimol/L: 15.3512

Surface and Volume Properties
Accessible surface: 590.218	Positive charged surface: 367.841	Negative charged surface: 222.377	Volume: 313.5
Hydrophobic surface: 415.749	Hydrophilic surface: 174.469

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00298081
ASINEX-ZINC04043384