MMsINC Database Search


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MMsINC code: MMs01316108

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1c2c(ccc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4229 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -5.44319	SlogP: 4.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0193294	Sterimol/B1: 2.53464	Sterimol/B2: 2.63518	Sterimol/B3: 3.44622
Sterimol/B4: 7.42407	Sterimol/L: 15.2979

Surface and Volume Properties
Accessible surface: 515.813	Positive charged surface: 226.81	Negative charged surface: 277.932	Volume: 273.5
Hydrophobic surface: 466.611	Hydrophilic surface: 49.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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.