MMsINC Database Search


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MMsINC code: MMs00290741

Type: Neutral
Formula: C₁₃H₉ClN₂O₂

SMILES:

Clc1ccccc1N=Nc1cc(C=O)c(O)cc1

InChI:

InChI=1/C13H9ClN2O2/c14-11-3-1-2-4-12(11)16-15-10-5-6-13(18)9(7-10)8-17/h1-8,18H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8076 kcal/mol

Physical Properties
Molecular Weight: 260.68 g/mol	logS: -3.65613	SlogP: 4.2735	Reactive groups: 1

Topological Properties
Globularity: 0.00179235	Sterimol/B1: 2.097	Sterimol/B2: 2.23469	Sterimol/B3: 3.15502
Sterimol/B4: 6.39582	Sterimol/L: 14.6524

Surface and Volume Properties
Accessible surface: 468.96	Positive charged surface: 223.662	Negative charged surface: 245.298	Volume: 231.125
Hydrophobic surface: 363.632	Hydrophilic surface: 105.328

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.