MMsINC Database Search


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MMsINC code: MMs02114059

Type: Neutral
Formula: C₈H₈Cl₂N₂O₂

SMILES:

Clc1cc(OC/C(=N\O)/N)ccc1Cl

InChI:

InChI=1/C8H8Cl2N2O2/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1541 kcal/mol

Physical Properties
Molecular Weight: 235.07 g/mol	logS: -2.99762	SlogP: 2.1186	Reactive groups: 0

Topological Properties
Globularity: 0.00785512	Sterimol/B1: 2.37407	Sterimol/B2: 2.37604	Sterimol/B3: 2.48848
Sterimol/B4: 6.23125	Sterimol/L: 13.5778

Surface and Volume Properties
Accessible surface: 417.549	Positive charged surface: 197.204	Negative charged surface: 220.344	Volume: 192.875
Hydrophobic surface: 269.822	Hydrophilic surface: 147.727

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.