MMsINC Database Search


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MMsINC code: MMs00178173

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H14Cl2N2O2/c16-9-5-6-11(12(17)7-9)14-8-13(19-21-14)15(20)18-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4778 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -5.14996	SlogP: 4.3208	Reactive groups: 0

Topological Properties
Globularity: 0.0328612	Sterimol/B1: 2.6085	Sterimol/B2: 3.37436	Sterimol/B3: 3.40593
Sterimol/B4: 5.70883	Sterimol/L: 18.3594

Surface and Volume Properties
Accessible surface: 549.232	Positive charged surface: 271.209	Negative charged surface: 278.023	Volume: 283.25
Hydrophobic surface: 473.647	Hydrophilic surface: 75.585

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.