MMsINC Database Search


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MMsINC code: MMs03211883

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

Clc1cc2c(nc3C=4N(Cc3c2)C(=O)C2=C(C=4)C(O)(CC)C(OC2)=O)cc1

InChI:

InChI=1/C20H15ClN2O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9646 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -5.15183	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0306951	Sterimol/B1: 2.19237	Sterimol/B2: 2.47343	Sterimol/B3: 4.0063
Sterimol/B4: 7.83371	Sterimol/L: 17.3527

Surface and Volume Properties
Accessible surface: 582.148	Positive charged surface: 306.433	Negative charged surface: 270.507	Volume: 329.25
Hydrophobic surface: 404.483	Hydrophilic surface: 177.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.