MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00536651

Type: Neutral
Formula: C₂₀H₁₂Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)\C=N\c1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H12Cl2N2O/c21-16-9-8-13(10-17(16)22)12-23-15-5-3-4-14(11-15)20-24-18-6-1-2-7-19(18)25-20/h1-12H/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2081 kcal/mol

Physical Properties
Molecular Weight: 367.235 g/mol	logS: -8.09387	SlogP: 6.5522	Reactive groups: 0

Topological Properties
Globularity: 0.0174739	Sterimol/B1: 2.76833	Sterimol/B2: 3.99638	Sterimol/B3: 4.50271
Sterimol/B4: 6.67448	Sterimol/L: 19.8178

Surface and Volume Properties
Accessible surface: 619.864	Positive charged surface: 281.302	Negative charged surface: 338.562	Volume: 327.75
Hydrophobic surface: 563.532	Hydrophilic surface: 56.332

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.