MMsINC Database Search


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MMsINC code: MMs01374405

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)C1CC1

InChI:

InChI=1/C11H11ClN2O2/c12-9-5-3-8(4-6-9)11(16)14-13-10(15)7-1-2-7/h3-7H,1-2H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9584 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -2.85865	SlogP: 1.511	Reactive groups: 0

Topological Properties
Globularity: 0.0196942	Sterimol/B1: 2.45861	Sterimol/B2: 2.61386	Sterimol/B3: 3.23612
Sterimol/B4: 5.29703	Sterimol/L: 15.9294

Surface and Volume Properties
Accessible surface: 453.407	Positive charged surface: 216.688	Negative charged surface: 236.719	Volume: 212.25
Hydrophobic surface: 315.853	Hydrophilic surface: 137.554

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.