MMsINC Database Search


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MMsINC code: MMs02229277

Type: Neutral
Formula: C₈H₈Cl₂N₂O

SMILES:

Clc1ccc(N(Cl)C(=O)NC)cc1

InChI:

InChI=1/C8H8Cl2N2O/c1-11-8(13)12(10)7-4-2-6(9)3-5-7/h2-5H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9025 kcal/mol

Physical Properties
Molecular Weight: 219.071 g/mol	logS: -2.93369	SlogP: 2.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0473142	Sterimol/B1: 2.57275	Sterimol/B2: 3.41658	Sterimol/B3: 3.77835
Sterimol/B4: 4.63584	Sterimol/L: 13.4605

Surface and Volume Properties
Accessible surface: 398.853	Positive charged surface: 187.526	Negative charged surface: 211.327	Volume: 183.25
Hydrophobic surface: 353.325	Hydrophilic surface: 45.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.