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MMsINC code: MMs00460611

Type: Ionized
Formula: C₁₅H₁₅ClN₃O₄-

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)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1226 kcal/mol

Physical Properties
Molecular Weight: 336.755 g/mol	logS: -3.3582	SlogP: 0.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0247717	Sterimol/B1: 2.45853	Sterimol/B2: 2.76965	Sterimol/B3: 4.04266
Sterimol/B4: 7.1879	Sterimol/L: 18.1243

Surface and Volume Properties
Accessible surface: 569.126	Positive charged surface: 289.739	Negative charged surface: 274.462	Volume: 295.375
Hydrophobic surface: 385.049	Hydrophilic surface: 184.077

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

MMs00460610
AURORAFEINCHEMIE-ZINC04000375