MMsINC Database Search


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MMsINC code: MMs00083830

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)cc(C)c1OCC(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7978 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -3.8026	SlogP: 3.71432	Reactive groups: 0

Topological Properties
Globularity: 0.0469748	Sterimol/B1: 2.29127	Sterimol/B2: 2.86629	Sterimol/B3: 3.72558
Sterimol/B4: 6.95932	Sterimol/L: 17.564

Surface and Volume Properties
Accessible surface: 525.384	Positive charged surface: 272.575	Negative charged surface: 252.809	Volume: 268.875
Hydrophobic surface: 461.212	Hydrophilic surface: 64.172

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.