MMsINC Database Search


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MMsINC code: MMs03173010

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccccc1N=NCc1c2c(ccc1O)cccc2

InChI:

InChI=1/C17H13ClN2O/c18-15-7-3-4-8-16(15)20-19-11-14-13-6-2-1-5-12(13)9-10-17(14)21/h1-10,21H,11H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3466 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -5.47194	SlogP: 5.7491	Reactive groups: 0

Topological Properties
Globularity: 0.103854	Sterimol/B1: 2.62033	Sterimol/B2: 3.4338	Sterimol/B3: 3.9614
Sterimol/B4: 7.0273	Sterimol/L: 14.408

Surface and Volume Properties
Accessible surface: 532.627	Positive charged surface: 261.629	Negative charged surface: 260.783	Volume: 277.125
Hydrophobic surface: 481.515	Hydrophilic surface: 51.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.