MMsINC Database Search


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MMsINC code: MMs02320426

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1ccc(NNC(=O)C)cc1

InChI:

InChI=1/C8H9ClN2O/c1-6(12)10-11-8-4-2-7(9)3-5-8/h2-5,11H,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5217 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.02591	SlogP: 1.803	Reactive groups: 0

Topological Properties
Globularity: 0.00893625	Sterimol/B1: 2.37488	Sterimol/B2: 2.37523	Sterimol/B3: 3.51188
Sterimol/B4: 4.32149	Sterimol/L: 13.4959

Surface and Volume Properties
Accessible surface: 377.302	Positive charged surface: 174.543	Negative charged surface: 202.758	Volume: 168.625
Hydrophobic surface: 306.26	Hydrophilic surface: 71.042

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.