MMsINC Database Search


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MMsINC code: MMs00565981

Type: Tautomer
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,15,22H,6-7H2,1H3,(H,19,20)/b14-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4619 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -3.42286	SlogP: 2.68567	Reactive groups: 1

Topological Properties
Globularity: 0.137885	Sterimol/B1: 2.67566	Sterimol/B2: 5.02577	Sterimol/B3: 5.63039
Sterimol/B4: 6.42641	Sterimol/L: 14.3783

Surface and Volume Properties
Accessible surface: 545.711	Positive charged surface: 295.106	Negative charged surface: 250.605	Volume: 304.875
Hydrophobic surface: 364.923	Hydrophilic surface: 180.788

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

search links for this molecule:

Parent related molecule:

MMs00565979
CHEMBLOCK-ZINC04626061