MMsINC Database Search


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MMsINC code: MMs03750564

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1cc(N=Nc2ccc(OC)cc2)c(O)cc1

InChI:

InChI=1/C13H11ClN2O2/c1-18-11-5-3-10(4-6-11)15-16-12-8-9(14)2-7-13(12)17/h2-8,17H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1687 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.7004	SlogP: 4.4696	Reactive groups: 0

Topological Properties
Globularity: 0.00505398	Sterimol/B1: 2.35308	Sterimol/B2: 2.39491	Sterimol/B3: 3.46403
Sterimol/B4: 5.63193	Sterimol/L: 16.0292

Surface and Volume Properties
Accessible surface: 492.485	Positive charged surface: 267.995	Negative charged surface: 224.49	Volume: 238.125
Hydrophobic surface: 436.066	Hydrophilic surface: 56.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.