MMsINC Database Search


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MMsINC code: MMs00178079

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2noc(c2)-c2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H13ClN2O3/c1-22-15-8-7-12(18)9-13(15)19-17(21)14-10-16(23-20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5273 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -5.33399	SlogP: 4.2559	Reactive groups: 0

Topological Properties
Globularity: 0.00915162	Sterimol/B1: 2.3837	Sterimol/B2: 2.53867	Sterimol/B3: 3.04556
Sterimol/B4: 8.57762	Sterimol/L: 17.6504

Surface and Volume Properties
Accessible surface: 565.318	Positive charged surface: 294.585	Negative charged surface: 270.733	Volume: 292.75
Hydrophobic surface: 486.337	Hydrophilic surface: 78.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.