MMsINC Database Search


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MMsINC code: MMs00079128

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O

SMILES:

Clc1cc(Cl)cc2nc(oc12)-c1ccc(N)cc1

InChI:

InChI=1/C13H8Cl2N2O/c14-8-5-10(15)12-11(6-8)17-13(18-12)7-1-3-9(16)4-2-7/h1-6H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2661 kcal/mol

Physical Properties
Molecular Weight: 279.126 g/mol	logS: -5.89001	SlogP: 4.3838	Reactive groups: 0

Topological Properties
Globularity: 1.4287e-07	Sterimol/B1: 2.09707	Sterimol/B2: 2.0987	Sterimol/B3: 3.96949
Sterimol/B4: 5.16081	Sterimol/L: 15.5896

Surface and Volume Properties
Accessible surface: 470.644	Positive charged surface: 206.859	Negative charged surface: 263.785	Volume: 236.125
Hydrophobic surface: 373.951	Hydrophilic surface: 96.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.