MMsINC Database Search


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MMsINC code: MMs02880558

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂

SMILES:

Clc1ncc(cn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H11ClN2O2/c1-16-10-4-3-8(5-11(10)17-2)9-6-14-12(13)15-7-9/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7918 kcal/mol

Physical Properties
Molecular Weight: 250.685 g/mol	logS: -4.15091	SlogP: 2.8142	Reactive groups: 1

Topological Properties
Globularity: 0.0130355	Sterimol/B1: 2.3725	Sterimol/B2: 2.38088	Sterimol/B3: 2.62533
Sterimol/B4: 7.11467	Sterimol/L: 15.3247

Surface and Volume Properties
Accessible surface: 456.927	Positive charged surface: 286.02	Negative charged surface: 159.802	Volume: 223.875
Hydrophobic surface: 397.986	Hydrophilic surface: 58.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.