MMsINC Database Search


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MMsINC code: MMs02633849

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(C)c1C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-15(17(22)20-14-8-6-13(19)7-9-14)16(23-21-10)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3918 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0709781	Sterimol/B1: 2.43968	Sterimol/B2: 3.3649	Sterimol/B3: 3.36809
Sterimol/B4: 10.6238	Sterimol/L: 15.2234

Surface and Volume Properties
Accessible surface: 561.726	Positive charged surface: 223.917	Negative charged surface: 337.809	Volume: 299.875
Hydrophobic surface: 503.801	Hydrophilic surface: 57.925

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.