MMsINC Database Search


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MMsINC code: MMs00592852

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ncc(Cl)cc2)cc1C)C

InChI:

InChI=1/C15H14Cl2N2O2/c1-9-5-12(6-10(2)15(9)17)21-8-14(20)19-13-4-3-11(16)7-18-13/h3-7H,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0339 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.27433	SlogP: 4.02274	Reactive groups: 0

Topological Properties
Globularity: 0.0072505	Sterimol/B1: 2.35129	Sterimol/B2: 2.50694	Sterimol/B3: 2.51677
Sterimol/B4: 6.9861	Sterimol/L: 18.6248

Surface and Volume Properties
Accessible surface: 561.128	Positive charged surface: 296.041	Negative charged surface: 265.087	Volume: 287
Hydrophobic surface: 490.143	Hydrophilic surface: 70.985

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.