MMsINC Database Search


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MMsINC code: MMs00851247

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NC(CC)C

InChI:

InChI=1/C14H14Cl2N2O2/c1-3-8(2)17-14(19)12-7-13(20-18-12)9-4-5-10(15)11(16)6-9/h4-8H,3H2,1-2H3,(H,17,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1994 kcal/mol

Physical Properties
Molecular Weight: 313.184 g/mol	logS: -5.05023	SlogP: 4.1767	Reactive groups: 0

Topological Properties
Globularity: 0.0444385	Sterimol/B1: 2.28207	Sterimol/B2: 2.38259	Sterimol/B3: 4.89093
Sterimol/B4: 5.86575	Sterimol/L: 17.4576

Surface and Volume Properties
Accessible surface: 542.707	Positive charged surface: 251.751	Negative charged surface: 290.955	Volume: 273.625
Hydrophobic surface: 430.22	Hydrophilic surface: 112.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.