MMsINC Database Search


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MMsINC code: MMs02702425

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1ccccc1C(=O)Nc1oc2cc(NC(=O)C)ccc2n1

InChI:

InChI=1/C16H12ClN3O3/c1-9(21)18-10-6-7-13-14(8-10)23-16(19-13)20-15(22)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7353 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -5.53036	SlogP: 3.6919	Reactive groups: 0

Topological Properties
Globularity: 0.00430757	Sterimol/B1: 2.47026	Sterimol/B2: 2.53962	Sterimol/B3: 2.96104
Sterimol/B4: 5.99983	Sterimol/L: 18.7257

Surface and Volume Properties
Accessible surface: 552.411	Positive charged surface: 292.249	Negative charged surface: 260.162	Volume: 283.875
Hydrophobic surface: 416.813	Hydrophilic surface: 135.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.