MMsINC Database Search


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

MMsINC code: MMs01122757

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(-n2nc(cc2C(O)=O)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C16H10Cl2N2O2/c17-12-7-6-11(8-13(12)18)20-15(16(21)22)9-14(19-20)10-4-2-1-3-5-10/h1-9H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.855 kcal/mol

Physical Properties
Molecular Weight: 333.174 g/mol	logS: -5.52487	SlogP: 4.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0292014	Sterimol/B1: 2.83322	Sterimol/B2: 3.69835	Sterimol/B3: 4.63922
Sterimol/B4: 6.38854	Sterimol/L: 16.2136

Surface and Volume Properties
Accessible surface: 533.984	Positive charged surface: 217.075	Negative charged surface: 316.909	Volume: 281.5
Hydrophobic surface: 433.524	Hydrophilic surface: 100.46

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01122758
COMGENEX-ZINC00323938