MMsINC Database Search


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MMsINC code: MMs01074094

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cccnc1NC(=O)COc1ccc(Cl)cc1C

InChI:

InChI=1/C14H12Cl2N2O2/c1-9-7-10(15)4-5-12(9)20-8-13(19)18-14-11(16)3-2-6-17-14/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6217 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.11386	SlogP: 3.71432	Reactive groups: 0

Topological Properties
Globularity: 0.00598101	Sterimol/B1: 2.045	Sterimol/B2: 2.37805	Sterimol/B3: 2.51215
Sterimol/B4: 7.28046	Sterimol/L: 17.3158

Surface and Volume Properties
Accessible surface: 534.284	Positive charged surface: 269.082	Negative charged surface: 265.202	Volume: 267.25
Hydrophobic surface: 478.543	Hydrophilic surface: 55.741

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.