MMsINC Database Search


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MMsINC code: MMs00835334

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C13H10Cl2N2O2/c1-19-11-4-2-8(6-10(11)15)13(18)17-12-5-3-9(14)7-16-12/h2-7H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8004 kcal/mol

Physical Properties
Molecular Weight: 297.141 g/mol	logS: -3.92695	SlogP: 3.6493	Reactive groups: 0

Topological Properties
Globularity: 0.00381426	Sterimol/B1: 2.36987	Sterimol/B2: 2.37957	Sterimol/B3: 3.68186
Sterimol/B4: 5.49766	Sterimol/L: 17.5118

Surface and Volume Properties
Accessible surface: 505.852	Positive charged surface: 259.289	Negative charged surface: 246.562	Volume: 250.125
Hydrophobic surface: 445.397	Hydrophilic surface: 60.455

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.