MMsINC Database Search


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MMsINC code: MMs02670825

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1ncc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C18H13ClN2O2/c19-17-11-8-14(12-20-17)21-18(22)13-6-9-16(10-7-13)23-15-4-2-1-3-5-15/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.461 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -4.92499	SlogP: 4.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0521317	Sterimol/B1: 2.74205	Sterimol/B2: 3.73206	Sterimol/B3: 3.93961
Sterimol/B4: 4.7696	Sterimol/L: 19.7162

Surface and Volume Properties
Accessible surface: 567.828	Positive charged surface: 282.421	Negative charged surface: 285.407	Volume: 294.75
Hydrophobic surface: 507.437	Hydrophilic surface: 60.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.