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MMsINC code: MMs00357388

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₃-

SMILES:

Clc1ccc(N2N=C(C)\C(=C/c3[nH]ccc3)\C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C16H12ClN3O3/c1-9-12(7-10-3-2-6-18-10)15(21)20(19-9)11-4-5-14(17)13(8-11)16(22)23/h2-8,18H,1H3,(H,22,23)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5527 kcal/mol

Physical Properties
Molecular Weight: 328.735 g/mol	logS: -4.01881	SlogP: 1.8377	Reactive groups: 0

Topological Properties
Globularity: 0.0295442	Sterimol/B1: 2.50524	Sterimol/B2: 2.80967	Sterimol/B3: 3.63138
Sterimol/B4: 6.25215	Sterimol/L: 17.0017

Surface and Volume Properties
Accessible surface: 539.719	Positive charged surface: 240.274	Negative charged surface: 299.445	Volume: 283.5
Hydrophobic surface: 354.163	Hydrophilic surface: 185.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00357387
ASINEX-ZINC04641513