MMsINC Database Search


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MMsINC code: MMs00047957

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1-c1nc(on1)C1CCC1

InChI:

InChI=1/C12H10Cl2N2O/c13-8-5-2-6-9(14)10(8)11-15-12(17-16-11)7-3-1-4-7/h2,5-7H,1,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7944 kcal/mol

Physical Properties
Molecular Weight: 269.131 g/mol	logS: -5.6295	SlogP: 4.3109	Reactive groups: 0

Topological Properties
Globularity: 0.0370376	Sterimol/B1: 3.23642	Sterimol/B2: 3.46458	Sterimol/B3: 4.26302
Sterimol/B4: 5.17922	Sterimol/L: 14.4144

Surface and Volume Properties
Accessible surface: 457.408	Positive charged surface: 101.561	Negative charged surface: 187.593	Volume: 226.625
Hydrophobic surface: 423.406	Hydrophilic surface: 34.002

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.