MMsINC Database Search


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MMsINC code: MMs02128082

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(c1)-c1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9107 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.49962	SlogP: 5.2738	Reactive groups: 0

Topological Properties
Globularity: 0.0215539	Sterimol/B1: 2.76044	Sterimol/B2: 3.35761	Sterimol/B3: 3.65612
Sterimol/B4: 7.30814	Sterimol/L: 17.5238

Surface and Volume Properties
Accessible surface: 562.66	Positive charged surface: 251.555	Negative charged surface: 311.105	Volume: 299.625
Hydrophobic surface: 493.305	Hydrophilic surface: 69.355

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.