MMsINC Database Search


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MMsINC code: MMs02306674

Type: Neutral
Formula: C₇H₇ClN₂O

SMILES:

Clc1ccc(OC(N)=N)cc1

InChI:

InChI=1/C7H7ClN2O/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3734 kcal/mol

Physical Properties
Molecular Weight: 170.599 g/mol	logS: -2.6133	SlogP: 1.61227	Reactive groups: 0

Topological Properties
Globularity: 0.07916	Sterimol/B1: 2.097	Sterimol/B2: 2.71156	Sterimol/B3: 3.68049
Sterimol/B4: 4.83817	Sterimol/L: 11.9254

Surface and Volume Properties
Accessible surface: 349.667	Positive charged surface: 183.054	Negative charged surface: 166.613	Volume: 148.5
Hydrophobic surface: 218.48	Hydrophilic surface: 131.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.