MMsINC Database Search


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MMsINC code: MMs00835336

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C14H12Cl2N2O2/c1-2-20-12-5-3-9(7-11(12)16)14(19)18-13-6-4-10(15)8-17-13/h3-8H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5784 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.25416	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.00541916	Sterimol/B1: 2.3778	Sterimol/B2: 2.41143	Sterimol/B3: 4.05628
Sterimol/B4: 5.01169	Sterimol/L: 18.6314

Surface and Volume Properties
Accessible surface: 537.337	Positive charged surface: 271.831	Negative charged surface: 265.506	Volume: 268.875
Hydrophobic surface: 456.329	Hydrophilic surface: 81.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.