MMsINC Database Search


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MMsINC code: MMs02126568

Type: Neutral
Formula: C₉H₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NCC(=O)N

InChI:

InChI=1/C9H9ClN2O2/c10-7-3-1-2-6(4-7)9(14)12-5-8(11)13/h1-4H,5H2,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7328 kcal/mol

Physical Properties
Molecular Weight: 212.636 g/mol	logS: -2.54386	SlogP: 0.5551	Reactive groups: 0

Topological Properties
Globularity: 0.0069402	Sterimol/B1: 2.37478	Sterimol/B2: 2.37533	Sterimol/B3: 3.04867
Sterimol/B4: 6.00623	Sterimol/L: 13.1318

Surface and Volume Properties
Accessible surface: 405.964	Positive charged surface: 201.861	Negative charged surface: 204.103	Volume: 184.875
Hydrophobic surface: 246.839	Hydrophilic surface: 159.125

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.