MMsINC Database Search


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MMsINC code: MMs00048091

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂

SMILES:

Clc1ccccc1OCC=1NC(=O)C=C(N=1)CCl

InChI:

InChI=1/C12H10Cl2N2O2/c13-6-8-5-12(17)16-11(15-8)7-18-10-4-2-1-3-9(10)14/h1-5H,6-7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5165 kcal/mol

Physical Properties
Molecular Weight: 285.13 g/mol	logS: -4.30969	SlogP: 2.3698	Reactive groups: 1

Topological Properties
Globularity: 0.0150128	Sterimol/B1: 2.38975	Sterimol/B2: 3.41631	Sterimol/B3: 3.57089
Sterimol/B4: 5.97113	Sterimol/L: 14.0594

Surface and Volume Properties
Accessible surface: 488.931	Positive charged surface: 229.951	Negative charged surface: 258.98	Volume: 237.375
Hydrophobic surface: 317.008	Hydrophilic surface: 171.923

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.