MMsINC Database Search


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MMsINC code: MMs00590751

Type: Neutral
Formula: C₉H₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)C

InChI:

InChI=1/C9H9ClN2O2/c1-6(13)11-12-9(14)7-3-2-4-8(10)5-7/h2-5H,1H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2804 kcal/mol

Physical Properties
Molecular Weight: 212.636 g/mol	logS: -2.55715	SlogP: 1.1209	Reactive groups: 0

Topological Properties
Globularity: 0.00634851	Sterimol/B1: 2.0994	Sterimol/B2: 2.5122	Sterimol/B3: 3.95504
Sterimol/B4: 5.03755	Sterimol/L: 13.4276

Surface and Volume Properties
Accessible surface: 410.612	Positive charged surface: 185.552	Negative charged surface: 225.06	Volume: 184.75
Hydrophobic surface: 298.999	Hydrophilic surface: 111.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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.