MMsINC Database Search


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MMsINC code: MMs00509759

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17Cl2N3O2/c1-11-13(14-4-2-3-5-17(14)23-11)8-9-22-19(26)24-18(25)15-7-6-12(20)10-16(15)21/h2-7,10,23H,8-9H2,1H3,(H2,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2793 kcal/mol

Physical Properties
Molecular Weight: 390.27 g/mol	logS: -5.66078	SlogP: 4.46519	Reactive groups: 0

Topological Properties
Globularity: 0.0494097	Sterimol/B1: 2.03181	Sterimol/B2: 4.00671	Sterimol/B3: 4.97942
Sterimol/B4: 8.35193	Sterimol/L: 20.31

Surface and Volume Properties
Accessible surface: 639.679	Positive charged surface: 312.115	Negative charged surface: 322.569	Volume: 345.25
Hydrophobic surface: 524.432	Hydrophilic surface: 115.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.