MMsINC Database Search


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MMsINC code: MMs00920059

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N(C)c1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c1-20(14-8-3-2-4-9-14)17(21)15-11-16(22-19-15)12-6-5-7-13(18)10-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.819 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.17762	SlogP: 4.2716	Reactive groups: 0

Topological Properties
Globularity: 0.00449254	Sterimol/B1: 1.98175	Sterimol/B2: 2.32337	Sterimol/B3: 2.49208
Sterimol/B4: 7.01144	Sterimol/L: 17.7495

Surface and Volume Properties
Accessible surface: 535.041	Positive charged surface: 262.809	Negative charged surface: 272.232	Volume: 283.125
Hydrophobic surface: 492.064	Hydrophilic surface: 42.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.