MMsINC Database Search


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MMsINC code: MMs02677940

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)NC(CC)COC)ccc1Cl

InChI:

InChI=1/C12H16Cl2N2O2/c1-3-8(7-18-2)15-12(17)16-9-4-5-10(13)11(14)6-9/h4-6,8H,3,7H2,1-2H3,(H2,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3931 kcal/mol

Physical Properties
Molecular Weight: 291.178 g/mol	logS: -3.56839	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0823183	Sterimol/B1: 2.12537	Sterimol/B2: 2.76243	Sterimol/B3: 4.40445
Sterimol/B4: 5.97299	Sterimol/L: 16.3207

Surface and Volume Properties
Accessible surface: 520.393	Positive charged surface: 315.284	Negative charged surface: 205.109	Volume: 258.75
Hydrophobic surface: 452.234	Hydrophilic surface: 68.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.