MMsINC Database Search


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MMsINC code: MMs02135273

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1ccccc1NC(=O)c1c(onc1C)-c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.163 kcal/mol

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

Topological Properties
Globularity: 0.0903213	Sterimol/B1: 2.44772	Sterimol/B2: 3.55608	Sterimol/B3: 4.59294
Sterimol/B4: 10.5543	Sterimol/L: 14.0964

Surface and Volume Properties
Accessible surface: 554.4	Positive charged surface: 223.079	Negative charged surface: 331.321	Volume: 295.75
Hydrophobic surface: 502.591	Hydrophilic surface: 51.809

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.