MMsINC Database Search


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MMsINC code: MMs02098670

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1noc(c1)CNC(=O)CCl

InChI:

InChI=1/C12H10Cl2N2O2/c13-6-12(17)15-7-10-5-11(16-18-10)8-1-3-9(14)4-2-8/h1-5H,6-7H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1165 kcal/mol

Physical Properties
Molecular Weight: 285.13 g/mol	logS: -4.22503	SlogP: 3.1164	Reactive groups: 1

Topological Properties
Globularity: 0.0524497	Sterimol/B1: 2.76285	Sterimol/B2: 2.92531	Sterimol/B3: 3.82126
Sterimol/B4: 5.11782	Sterimol/L: 17.8241

Surface and Volume Properties
Accessible surface: 498.219	Positive charged surface: 212.153	Negative charged surface: 286.065	Volume: 240
Hydrophobic surface: 340.604	Hydrophilic surface: 157.615

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.