MMsINC Database Search


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MMsINC code: MMs02174508

Type: Neutral
Formula: C₈H₉ClN₂O₂

SMILES:

Clc1cc(OC/C(=N\O)/N)ccc1

InChI:

InChI=1/C8H9ClN2O2/c9-6-2-1-3-7(4-6)13-5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8657 kcal/mol

Physical Properties
Molecular Weight: 200.625 g/mol	logS: -2.26333	SlogP: 1.4652	Reactive groups: 0

Topological Properties
Globularity: 0.00812356	Sterimol/B1: 2.37339	Sterimol/B2: 2.37671	Sterimol/B3: 2.6985
Sterimol/B4: 6.02881	Sterimol/L: 12.3627

Surface and Volume Properties
Accessible surface: 398.892	Positive charged surface: 210.82	Negative charged surface: 188.072	Volume: 177.375
Hydrophobic surface: 252.465	Hydrophilic surface: 146.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.