MMsINC Database Search


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MMsINC code: MMs02665777

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cccnc2Cl)C)cc1C

InChI:

InChI=1/C15H14Cl2N2O2/c1-9-8-11(5-6-12(9)16)21-10(2)15(20)19-13-4-3-7-18-14(13)17/h3-8,10H,1-2H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.312 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -4.44107	SlogP: 4.10282	Reactive groups: 0

Topological Properties
Globularity: 0.0442099	Sterimol/B1: 2.40362	Sterimol/B2: 3.10378	Sterimol/B3: 4.2088
Sterimol/B4: 6.30824	Sterimol/L: 17.2389

Surface and Volume Properties
Accessible surface: 551.287	Positive charged surface: 266.51	Negative charged surface: 284.778	Volume: 281.75
Hydrophobic surface: 473.013	Hydrophilic surface: 78.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.