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MMsINC code: MMs00460610

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₄

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NCC(O)=O)C

InChI:

InChI=1/C15H16ClN3O4/c1-8(14(22)17-7-13(20)21)18-15(23)12-6-9-5-10(16)3-4-11(9)19(12)2/h3-6,8H,7H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3094 kcal/mol

Physical Properties
Molecular Weight: 337.763 g/mol	logS: -3.09775	SlogP: 1.51	Reactive groups: 0

Topological Properties
Globularity: 0.0325355	Sterimol/B1: 2.28478	Sterimol/B2: 3.11694	Sterimol/B3: 4.7466
Sterimol/B4: 6.80718	Sterimol/L: 18.656

Surface and Volume Properties
Accessible surface: 578.52	Positive charged surface: 315.821	Negative charged surface: 256.378	Volume: 297
Hydrophobic surface: 377.173	Hydrophilic surface: 201.347

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00460611
AURORAFEINCHEMIE-ZINC04000375