MMsINC Database Search


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MMsINC code: MMs03244644

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

ClCCC(=O)Nc1ncccc1

InChI:

InChI=1/C8H9ClN2O/c9-5-4-8(12)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.539 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -1.28729	SlogP: 1.649	Reactive groups: 1

Topological Properties
Globularity: 0.0179224	Sterimol/B1: 2.3519	Sterimol/B2: 2.41112	Sterimol/B3: 3.06283
Sterimol/B4: 4.75001	Sterimol/L: 13.4741

Surface and Volume Properties
Accessible surface: 378.851	Positive charged surface: 223.332	Negative charged surface: 155.52	Volume: 168.125
Hydrophobic surface: 248.83	Hydrophilic surface: 130.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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.