MMsINC Database Search


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MMsINC code: MMs02672329

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1ccc(NC(=O)NCC)cc1

InChI:

InChI=1/C9H11ClN2O/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3405 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -2.48969	SlogP: 2.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0232863	Sterimol/B1: 2.53991	Sterimol/B2: 2.75454	Sterimol/B3: 3.73524
Sterimol/B4: 3.9665	Sterimol/L: 14.6684

Surface and Volume Properties
Accessible surface: 408.26	Positive charged surface: 231.547	Negative charged surface: 176.713	Volume: 185.375
Hydrophobic surface: 319.229	Hydrophilic surface: 89.031

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.