MMsINC Database Search


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MMsINC code: MMs00851251

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)N(CC)CC

InChI:

InChI=1/C14H14Cl2N2O2/c1-3-18(4-2)14(19)12-8-13(20-17-12)9-5-6-10(15)11(16)7-9/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1884 kcal/mol

Physical Properties
Molecular Weight: 313.184 g/mol	logS: -4.74247	SlogP: 4.1304	Reactive groups: 0

Topological Properties
Globularity: 0.0351326	Sterimol/B1: 2.16792	Sterimol/B2: 3.49275	Sterimol/B3: 4.01231
Sterimol/B4: 5.91037	Sterimol/L: 17.0204

Surface and Volume Properties
Accessible surface: 522.682	Positive charged surface: 253.849	Negative charged surface: 268.833	Volume: 272.75
Hydrophobic surface: 438.061	Hydrophilic surface: 84.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.