MMsINC Database Search


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MMsINC code: MMs00213624

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCc1cccnc1

InChI:

InChI=1/C14H12Cl2N2O2/c15-11-3-4-13(12(16)6-11)20-9-14(19)18-8-10-2-1-5-17-7-10/h1-7H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7022 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -3.58617	SlogP: 3.35	Reactive groups: 0

Topological Properties
Globularity: 0.0371442	Sterimol/B1: 2.58068	Sterimol/B2: 3.37187	Sterimol/B3: 4.64704
Sterimol/B4: 5.72629	Sterimol/L: 17.8619

Surface and Volume Properties
Accessible surface: 541.401	Positive charged surface: 281.829	Negative charged surface: 259.572	Volume: 269
Hydrophobic surface: 466.652	Hydrophilic surface: 74.749

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.