MMsINC Database Search


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MMsINC code: MMs00673092

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₄

SMILES:

Clc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1occc1)c1ncccn1

InChI:

InChI=1/C19H12ClN3O4/c20-12-6-4-11(5-7-12)15-14(16(24)13-3-1-10-27-13)17(25)18(26)23(15)19-21-8-2-9-22-19/h1-10,15,25H/t15-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.709 kcal/mol

Physical Properties
Molecular Weight: 381.775 g/mol	logS: -5.67692	SlogP: 3.6014	Reactive groups: 1

Topological Properties
Globularity: 0.254187	Sterimol/B1: 3.20399	Sterimol/B2: 4.1737	Sterimol/B3: 5.78244
Sterimol/B4: 7.93018	Sterimol/L: 14.9371

Surface and Volume Properties
Accessible surface: 594.157	Positive charged surface: 310.455	Negative charged surface: 283.702	Volume: 329.625
Hydrophobic surface: 468.189	Hydrophilic surface: 125.968

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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Ions/Tautomers related molecules

MMs00673093
CHEMBRIDGE-ZINC01153124