MMsINC Database Search


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MMsINC code: MMs02486895

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1N=Nc1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C16H10Cl2N2O/c17-10-5-6-13(18)15(9-10)20-19-14-7-8-16(21)12-4-2-1-3-11(12)14/h1-9,21H/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4662 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -6.26219	SlogP: 6.2676	Reactive groups: 0

Topological Properties
Globularity: 0.00162653	Sterimol/B1: 2.15471	Sterimol/B2: 2.17702	Sterimol/B3: 2.62899
Sterimol/B4: 7.62511	Sterimol/L: 14.6772

Surface and Volume Properties
Accessible surface: 526.609	Positive charged surface: 204.743	Negative charged surface: 310.795	Volume: 274.25
Hydrophobic surface: 481.496	Hydrophilic surface: 45.113

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.