MMsINC Database Search


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MMsINC code: MMs00043191

Type: Neutral
Formula: C₇H₇ClN₂O

SMILES:

Clc1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3791 kcal/mol

Physical Properties
Molecular Weight: 170.599 g/mol	logS: -2.18651	SlogP: 1.4345	Reactive groups: 0

Topological Properties
Globularity: 1.37696e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 2.53989
Sterimol/B4: 4.864	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 340.189	Positive charged surface: 160.373	Negative charged surface: 179.817	Volume: 149.5
Hydrophobic surface: 210.273	Hydrophilic surface: 129.916

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