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MMsINC code: MMs02830823

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄

SMILES:

Clc1cc(C(O)=O)c(cc1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C19H16ClN3O4/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)14-9-8-12(20)10-15(14)19(26)27/h3-10H,1-2H3,(H,21,24)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.59 kcal/mol

Physical Properties
Molecular Weight: 385.807 g/mol	logS: -4.69113	SlogP: 2.8931	Reactive groups: 0

Topological Properties
Globularity: 0.0992009	Sterimol/B1: 2.03047	Sterimol/B2: 3.52567	Sterimol/B3: 5.42659
Sterimol/B4: 7.64579	Sterimol/L: 18.1683

Surface and Volume Properties
Accessible surface: 617.021	Positive charged surface: 329.957	Negative charged surface: 287.065	Volume: 339
Hydrophobic surface: 478.465	Hydrophilic surface: 138.556

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02830824
PUBCHEM-ZINC01926394