MMsINC Database Search


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MMsINC code: MMs02174443

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(/C(=N\O)/N)C

InChI:

InChI=1/C9H10Cl2N2O2/c1-5(9(12)13-14)15-8-3-2-6(10)4-7(8)11/h2-5,14H,1H3,(H2,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6012 kcal/mol

Physical Properties
Molecular Weight: 249.097 g/mol	logS: -3.32483	SlogP: 2.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0917092	Sterimol/B1: 2.30521	Sterimol/B2: 2.47618	Sterimol/B3: 4.37723
Sterimol/B4: 6.30077	Sterimol/L: 13.9999

Surface and Volume Properties
Accessible surface: 431.893	Positive charged surface: 195.404	Negative charged surface: 236.489	Volume: 206.375
Hydrophobic surface: 283.792	Hydrophilic surface: 148.101

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.