MMsINC Database Search


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MMsINC code: MMs01128913

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O

SMILES:

Clc1cc(N)ccc1-c1oc2c(n1)cc(Cl)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5461 kcal/mol

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

Topological Properties
Globularity: 1.76625e-07	Sterimol/B1: 2.09777	Sterimol/B2: 2.0989	Sterimol/B3: 2.81621
Sterimol/B4: 5.94414	Sterimol/L: 15.6024

Surface and Volume Properties
Accessible surface: 462.396	Positive charged surface: 215.284	Negative charged surface: 247.113	Volume: 234.625
Hydrophobic surface: 372.401	Hydrophilic surface: 89.995

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.