MMsINC Database Search


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MMsINC code: MMs00321953

Type: Neutral
Formula: C₉H₁₁ClN₂O₂

SMILES:

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

InChI:

InChI=1/C9H11ClN2O2/c1-6(9(11)12-13)14-8-4-2-7(10)3-5-8/h2-6,13H,1H3,(H2,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8302 kcal/mol

Physical Properties
Molecular Weight: 214.652 g/mol	logS: -2.59054	SlogP: 1.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0905195	Sterimol/B1: 2.31872	Sterimol/B2: 2.4223	Sterimol/B3: 4.35624
Sterimol/B4: 5.15282	Sterimol/L: 14.0038

Surface and Volume Properties
Accessible surface: 414.451	Positive charged surface: 219.124	Negative charged surface: 195.327	Volume: 191.625
Hydrophobic surface: 258.619	Hydrophilic surface: 155.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.