MMsINC Database Search


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MMsINC code: MMs02162995

Type: Neutral
Formula: C₉H₅Cl₃N₂O

SMILES:

Clc1cccc(Cl)c1-c1nc(on1)CCl

InChI:

InChI=1/C9H5Cl3N2O/c10-4-7-13-9(14-15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4096 kcal/mol

Physical Properties
Molecular Weight: 263.511 g/mol	logS: -5.39115	SlogP: 4.0486	Reactive groups: 1

Topological Properties
Globularity: 0.0186809	Sterimol/B1: 2.21107	Sterimol/B2: 3.57999	Sterimol/B3: 4.13557
Sterimol/B4: 5.27378	Sterimol/L: 12.8625

Surface and Volume Properties
Accessible surface: 417.277	Positive charged surface: 149.406	Negative charged surface: 267.871	Volume: 199.375
Hydrophobic surface: 299.851	Hydrophilic surface: 117.426

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.