MMsINC Database Search


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MMsINC code: MMs02672914

Type: Neutral
Formula: C₇H₆Cl₂N₂O

SMILES:

Clc1c(NC(=O)N)cccc1Cl

InChI:

InChI=1/C7H6Cl2N2O/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8977 kcal/mol

Physical Properties
Molecular Weight: 205.044 g/mol	logS: -3.00276	SlogP: 2.484	Reactive groups: 0

Topological Properties
Globularity: 0.0114311	Sterimol/B1: 2.15535	Sterimol/B2: 2.52607	Sterimol/B3: 2.5464
Sterimol/B4: 6.38942	Sterimol/L: 11.1775

Surface and Volume Properties
Accessible surface: 357.411	Positive charged surface: 153.964	Negative charged surface: 203.447	Volume: 161.375
Hydrophobic surface: 238.023	Hydrophilic surface: 119.388

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.