MMsINC Database Search


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MMsINC code: MMs00851189

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c18-14-8-4-7-13(9-14)16-10-15(20-22-16)17(21)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.686 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.22765	SlogP: 4.1914	Reactive groups: 0

Topological Properties
Globularity: 0.0320393	Sterimol/B1: 2.89106	Sterimol/B2: 3.61711	Sterimol/B3: 3.61948
Sterimol/B4: 5.4482	Sterimol/L: 18.3081

Surface and Volume Properties
Accessible surface: 570.87	Positive charged surface: 266.527	Negative charged surface: 304.343	Volume: 286.375
Hydrophobic surface: 486.045	Hydrophilic surface: 84.825

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.