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MMsINC code: MMs02819809

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(OCC(=O)NCCc2ccncc2)ccc1Cl

InChI:

InChI=1/C15H14Cl2N2O2/c16-13-2-1-12(9-14(13)17)21-10-15(20)19-8-5-11-3-6-18-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9107 kcal/mol

Physical Properties
Molecular Weight: 325.195 g/mol	logS: -3.64764	SlogP: 3.12607	Reactive groups: 0

Topological Properties
Globularity: 0.0361468	Sterimol/B1: 2.52839	Sterimol/B2: 3.62113	Sterimol/B3: 3.624
Sterimol/B4: 6.39831	Sterimol/L: 19.2852

Surface and Volume Properties
Accessible surface: 567.313	Positive charged surface: 313.319	Negative charged surface: 253.993	Volume: 289
Hydrophobic surface: 491.658	Hydrophilic surface: 75.655

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.