MMsINC Database Search


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MMsINC code: MMs03783631

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O

SMILES:

Clc1ccccc1N=Nc1cc(Cl)ccc1O

InChI:

InChI=1/C12H8Cl2N2O/c13-8-5-6-12(17)11(7-8)16-15-10-4-2-1-3-9(10)14/h1-7,17H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1277 kcal/mol

Physical Properties
Molecular Weight: 267.115 g/mol	logS: -4.38431	SlogP: 5.1144	Reactive groups: 0

Topological Properties
Globularity: 0.00217603	Sterimol/B1: 2.13804	Sterimol/B2: 2.19725	Sterimol/B3: 2.96445
Sterimol/B4: 6.42228	Sterimol/L: 14.0547

Surface and Volume Properties
Accessible surface: 463.78	Positive charged surface: 182.363	Negative charged surface: 281.416	Volume: 224.875
Hydrophobic surface: 417.384	Hydrophilic surface: 46.396

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

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Ions/Tautomers related molecules: no related molecules available.