MMsINC Database Search


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MMsINC code: MMs00798871

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1)-c1oc(cc1)CNCc1cccnc1

InChI:

InChI=1/C17H14Cl2N2O/c18-14-6-13(7-15(19)8-14)17-4-3-16(22-17)11-21-10-12-2-1-5-20-9-12/h1-9,21H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.175 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.25047	SlogP: 5.471	Reactive groups: 0

Topological Properties
Globularity: 0.0693006	Sterimol/B1: 3.37809	Sterimol/B2: 3.46493	Sterimol/B3: 4.3707
Sterimol/B4: 6.737	Sterimol/L: 17.3837

Surface and Volume Properties
Accessible surface: 590.05	Positive charged surface: 307.401	Negative charged surface: 282.65	Volume: 303.5
Hydrophobic surface: 540.775	Hydrophilic surface: 49.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00798872
CHEMBRIDGE-ZINC04841640