MMsINC Database Search


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MMsINC code: MMs02259772

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)N1CCOCC1

InChI:

InChI=1/C11H11ClN2O2/c12-8-1-2-10-9(7-8)13-11(16-10)14-3-5-15-6-4-14/h1-2,7H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.004 kcal/mol

Physical Properties
Molecular Weight: 238.674 g/mol	logS: -3.56981	SlogP: 2.3178	Reactive groups: 0

Topological Properties
Globularity: 0.0351347	Sterimol/B1: 2.75664	Sterimol/B2: 3.0998	Sterimol/B3: 3.17204
Sterimol/B4: 4.59766	Sterimol/L: 13.8597

Surface and Volume Properties
Accessible surface: 434.123	Positive charged surface: 279.285	Negative charged surface: 154.837	Volume: 206.75
Hydrophobic surface: 371.979	Hydrophilic surface: 62.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.