MMsINC Database Search


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MMsINC code: MMs02674531

Type: Neutral
Formula: C₁₄H₁₁Cl₃N₂O

SMILES:

Clc1c(NC(=O)Nc2c(cccc2Cl)C)cccc1Cl

InChI:

InChI=1/C14H11Cl3N2O/c1-8-4-2-6-10(16)13(8)19-14(20)18-11-7-3-5-9(15)12(11)17/h2-7H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.588 kcal/mol

Physical Properties
Molecular Weight: 329.614 g/mol	logS: -5.61539	SlogP: 5.59922	Reactive groups: 0

Topological Properties
Globularity: 0.0689531	Sterimol/B1: 2.19472	Sterimol/B2: 2.61174	Sterimol/B3: 4.69784
Sterimol/B4: 6.452	Sterimol/L: 15.3283

Surface and Volume Properties
Accessible surface: 509.951	Positive charged surface: 213.568	Negative charged surface: 296.384	Volume: 271.125
Hydrophobic surface: 476.075	Hydrophilic surface: 33.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.