MMsINC Database Search


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MMsINC code: MMs00229307

Type: Tautomer
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccncc1

InChI:

InChI=1/C22H16ClN3O3/c23-17-5-3-16(4-6-17)20(27)18-19(15-7-10-24-11-8-15)26(22(29)21(18)28)13-14-2-1-9-25-12-14/h1-12,19,27H,13H2/b20-18-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.609 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -3.84851	SlogP: 4.1138	Reactive groups: 1

Topological Properties
Globularity: 0.263119	Sterimol/B1: 4.44814	Sterimol/B2: 4.51739	Sterimol/B3: 5.37902
Sterimol/B4: 6.24286	Sterimol/L: 14.8618

Surface and Volume Properties
Accessible surface: 600.753	Positive charged surface: 345.805	Negative charged surface: 254.948	Volume: 362.25
Hydrophobic surface: 449.319	Hydrophilic surface: 151.434

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00229304
ASINEX-ZINC01139194