MMsINC Database Search


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MMsINC code: MMs00047959

Type: Neutral
Formula: C₁₂H₁₁Cl₃N₂O

SMILES:

Clc1cccc(Cl)c1-c1nc(on1)C(CCl)(C)C

InChI:

InChI=1/C12H11Cl3N2O/c1-12(2,6-13)11-16-10(17-18-11)9-7(14)4-3-5-8(9)15/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7946 kcal/mol

Physical Properties
Molecular Weight: 305.592 g/mol	logS: -5.85616	SlogP: 4.5598	Reactive groups: 1

Topological Properties
Globularity: 0.0611579	Sterimol/B1: 3.61689	Sterimol/B2: 3.63133	Sterimol/B3: 3.74263
Sterimol/B4: 5.60694	Sterimol/L: 14.2122

Surface and Volume Properties
Accessible surface: 476.457	Positive charged surface: 205.335	Negative charged surface: 271.121	Volume: 251
Hydrophobic surface: 357.465	Hydrophilic surface: 118.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.