MMsINC Database Search


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MMsINC code: MMs00230074

Type: Tautomer
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C22H16ClN3O3/c23-17-7-5-15(6-8-17)20(27)18-19(16-4-2-10-25-12-16)26(22(29)21(18)28)13-14-3-1-9-24-11-14/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)=94.566 kcal/mol

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

Topological Properties
Globularity: 0.164359	Sterimol/B1: 2.44398	Sterimol/B2: 3.84438	Sterimol/B3: 4.27934
Sterimol/B4: 9.83659	Sterimol/L: 16.594

Surface and Volume Properties
Accessible surface: 624.371	Positive charged surface: 359.849	Negative charged surface: 264.523	Volume: 367
Hydrophobic surface: 499.464	Hydrophilic surface: 124.907

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:

MMs00230072
ASINEX-ZINC01177001