MMsINC Database Search


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MMsINC code: MMs02476366

Type: Neutral
Formula: C₁₂H₉ClN₂O₂

SMILES:

Clc1ccc(N=Nc2cc(O)c(O)cc2)cc1

InChI:

InChI=1/C12H9ClN2O2/c13-8-1-3-9(4-2-8)14-15-10-5-6-11(16)12(17)7-10/h1-7,16-17H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8263 kcal/mol

Physical Properties
Molecular Weight: 248.669 g/mol	logS: -3.28807	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.00326078	Sterimol/B1: 2.12508	Sterimol/B2: 2.32819	Sterimol/B3: 2.67312
Sterimol/B4: 5.14937	Sterimol/L: 15.8088

Surface and Volume Properties
Accessible surface: 463.001	Positive charged surface: 224.1	Negative charged surface: 238.901	Volume: 215.375
Hydrophobic surface: 364.898	Hydrophilic surface: 98.103

Pharmacophoric Properties
Hydrogen bond donors: 2	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.