MMsINC Database Search


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MMsINC code: MMs03756813

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(N=Nc2ccc(cc2)C)c1O

InChI:

InChI=1/C13H10Cl2N2O/c1-8-2-4-10(5-3-8)16-17-12-7-9(14)6-11(15)13(12)18/h2-7,18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5836 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.85823	SlogP: 5.42282	Reactive groups: 0

Topological Properties
Globularity: 0.00543417	Sterimol/B1: 2.1844	Sterimol/B2: 2.51098	Sterimol/B3: 3.95354
Sterimol/B4: 5.44685	Sterimol/L: 15.1688

Surface and Volume Properties
Accessible surface: 496.186	Positive charged surface: 210.546	Negative charged surface: 285.64	Volume: 243.375
Hydrophobic surface: 456.259	Hydrophilic surface: 39.927

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.